LMucko/crystallography-open-database huggingface dataset:
Adducts of Thianthrene- and Phenoxathiin Cation Radical Tetrafluoroborates to 1-Alkynes. Structures and Formation of 1-(5-Thianthreniumyl)- and 1-(10-Phenoxathiiniumyl)alkynes on Alumina Leading to α-Ketoylides and α-Ketols
Paramashivappa Rangappa; Henry J. Shine; John N. Marx; Teyeb Ould-Ely; Anna T. Kelly; Kenton H. Whitmire; Journal of Organic Chemistry 70 (2005) 9764–9770; doi:10.1021/jo051317q

data_4020682
_publ_section_title
;
 Adducts of Thianthrene- and Phenoxathiin Cation Radical
 Tetrafluoroborates to 1-Alkynes. Structures and Formation of
 1-(5-Thianthreniumyl)- and 1-(10-Phenoxathiiniumyl)alkynes on
 Alumina Leading to \a-Ketoylides and \a-Ketols
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9764
_journal_page_last               9770
_journal_paper_doi               10.1021/jo051317q
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C31 H27 B2 F8 N S4'
_chemical_formula_weight         715.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.488(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4982(13)
_cell_length_b                   12.4392(15)
_cell_length_c                   23.139(3)
_cell_measurement_temperature    298(2)
_cell_volume                     3264.2(7)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.456
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020682
Stereoselective Total Synthesis and Absolute Configuration of the Natural Decanolides (-)-Microcarpalide and (+)-Lethaloxin. Identity of (+)-Lethaloxin and (+)-Pinolidoxin
Jorge García-Fortanet; Juan Murga; Eva Falomir; Miguel Carda; J. Alberto Marco; Journal of Organic Chemistry 70 (2005) 9822–9827; doi:10.1021/jo051353p

data_4020683
_publ_section_title
;
 Stereoselective Total Synthesis and Absolute Configuration
 of the Natural Decanolides (-)-Microcarpalide and
 (+)-Lethaloxin. Identity of (+)-Lethaloxin and (+)-Pinolidoxin
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9822
_journal_page_last               9827
_journal_paper_doi               10.1021/jo051353p
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_sum            'C15 H24 O5'
_chemical_formula_weight         284.34
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.652(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.430(2)
_cell_length_b                   5.3168(10)
_cell_length_c                   12.926(2)
_cell_measurement_temperature    273(2)
_cell_volume                     818.4(3)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      0
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020683
Photochromism of Bis(2-alkyl-1-benzofuran-3-yl)perfluorocyclopentene Derivatives
Tadatsugu Yamaguchi; Masahiro Irie; Journal of Organic Chemistry 70 (2005) 10323–10328; doi:10.1021/jo051372z

data_4020684
_publ_section_title
;
 Photochromism of
 Bis(2-alkyl-1-benzofuran-3-yl)perfluorocyclopentene Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10323
_journal_page_last               10328
_journal_paper_doi               10.1021/jo051372z
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C29 H26 F6 O2'
_chemical_formula_weight         520.50
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 128.971(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.718(4)
_cell_length_b                   26.983(5)
_cell_length_c                   13.365(3)
_cell_measurement_temperature    213(2)
_cell_volume                     5248.2(18)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.318
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4020684
Photochromism of Bis(2-alkyl-1-benzofuran-3-yl)perfluorocyclopentene Derivatives
Tadatsugu Yamaguchi; Masahiro Irie; Journal of Organic Chemistry 70 (2005) 10323–10328; doi:10.1021/jo051372z

data_4020685
_publ_section_title
;
 Photochromism of
 Bis(2-alkyl-1-benzofuran-3-yl)perfluorocyclopentene Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10323
_journal_page_last               10328
_journal_paper_doi               10.1021/jo051372z
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C29 H26 F6 O2'
_chemical_formula_weight         520.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.271(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.602(3)
_cell_length_b                   9.4947(17)
_cell_length_c                   19.285(3)
_cell_measurement_temperature    123(2)
_cell_volume                     2579.4(8)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.340
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020685
Photochromism of Bis(2-alkyl-1-benzofuran-3-yl)perfluorocyclopentene Derivatives
Tadatsugu Yamaguchi; Masahiro Irie; Journal of Organic Chemistry 70 (2005) 10323–10328; doi:10.1021/jo051372z

data_4020686
_publ_section_title
;
 Photochromism of
 Bis(2-alkyl-1-benzofuran-3-yl)perfluorocyclopentene Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10323
_journal_page_last               10328
_journal_paper_doi               10.1021/jo051372z
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C23 H14 F6 O2'
_chemical_formula_weight         436.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.793(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.284(3)
_cell_length_b                   9.340(2)
_cell_length_c                   18.119(4)
_cell_measurement_temperature    123(2)
_cell_volume                     1905.4(8)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.521
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020686
Photochromism of Bis(2-alkyl-1-benzofuran-3-yl)perfluorocyclopentene Derivatives
Tadatsugu Yamaguchi; Masahiro Irie; Journal of Organic Chemistry 70 (2005) 10323–10328; doi:10.1021/jo051372z

data_4020687
_publ_section_title
;
 Photochromism of
 Bis(2-alkyl-1-benzofuran-3-yl)perfluorocyclopentene Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10323
_journal_page_last               10328
_journal_paper_doi               10.1021/jo051372z
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C23 H14 F6 O2'
_chemical_formula_weight         436.34
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.337(4)
_cell_length_b                   9.686(3)
_cell_length_c                   31.460(10)
_cell_measurement_temperature    123(2)
_cell_volume                     3760(2)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.542
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020687
Glycosyl Disulfides: Novel Glycosylating Reagents with Flexible Aglycon Alteration
Elizabeth J. Grayson; Sarah J. Ward; Alison L. Hall; Phillip M. Rendle; David P. Gamblin; Andrei S. Batsanov; Benjamin G. Davis; Journal of Organic Chemistry 70 (2005) 9740–9754; doi:10.1021/jo051374j

data_4020688
_publ_section_title
;
 Glycosyl Disulfides: Novel Glycosylating Reagents
 with Flexible Aglycon Alteration
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9740
_journal_page_last               9754
_journal_paper_doi               10.1021/jo051374j
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         ' C16 H24 O9 S2 '
_chemical_formula_sum            'C16 H24 O9 S2'
_chemical_formula_weight         424.48
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.7012(5)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   10.3524(2)
_cell_length_b                   9.7016(2)
_cell_length_c                   31.2564(5)
_cell_measurement_temperature    150
_cell_volume                     3128.7
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.352
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        ' C16 H24 O9 S2 '
_cod_database_code               4020688
Glycosyl Disulfides: Novel Glycosylating Reagents with Flexible Aglycon Alteration
Elizabeth J. Grayson; Sarah J. Ward; Alison L. Hall; Phillip M. Rendle; David P. Gamblin; Andrei S. Batsanov; Benjamin G. Davis; Journal of Organic Chemistry 70 (2005) 9740–9754; doi:10.1021/jo051374j

data_4020689
_publ_section_title
;
 Glycosyl Disulfides: Novel Glycosylating Reagents
 with Flexible Aglycon Alteration
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9740
_journal_page_last               9754
_journal_paper_doi               10.1021/jo051374j
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C15 H22 O11 S2'
_chemical_formula_weight         442.45
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.279(4)
_cell_length_b                   9.314(5)
_cell_length_c                   47.04(2)
_cell_measurement_temperature    102(2)
_cell_volume                     4065(3)
_diffrn_ambient_temperature      102(2)
_exptl_crystal_density_diffrn    1.446
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020689
Novel Synthesis, Properties, and NAD^+^-NADH Type Redox Ability of 1,3-Dimethylcyclohepta[4,5]pyrrolo[2,3-d]pyrimidine- 2,4(1,3H)-dionylium Ions Annulated with Additional Pyrrolo[2,3-d]pyrimidine-1,3(2,4H)-dione and Furan Analogue, and Their Hydride Adducts
Shin-ichi Naya; Junya Nishimura; Makoto Nitta; Journal of Organic Chemistry 70 (2005) 9780–9788; doi:10.1021/jo0514523

data_4020690
_publ_section_title
;
 Novel Synthesis, Properties, and NAD^+^-NADH Type Redox Ability of
 1,3-Dimethylcyclohepta[4,5]pyrrolo[2,3-d]pyrimidine- 2,4(1,3H)-dionylium
 Ions Annulated with Additional Pyrrolo[2,3-d]pyrimidine-1,3(2,4H)-dione
 and Furan Analogue, and Their Hydride Adducts
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9780
_journal_page_last               9788
_journal_paper_doi               10.1021/jo0514523
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C33 H30 B F4 N6 O4.50 '
_chemical_formula_sum            'C33 H30 B F4 N6 O4.5'
_chemical_formula_weight         669.44
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.77(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.18(1)
_cell_length_b                   12.689(5)
_cell_length_c                   19.779(8)
_cell_measurement_temperature    123.1
_cell_volume                     6293.9(5)
_exptl_crystal_density_diffrn    1.413
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C33 H30 B F4 N6 O4.50 '
_cod_database_code               4020690
Novel Synthesis, Properties, and NAD^+^-NADH Type Redox Ability of 1,3-Dimethylcyclohepta[4,5]pyrrolo[2,3-d]pyrimidine- 2,4(1,3H)-dionylium Ions Annulated with Additional Pyrrolo[2,3-d]pyrimidine-1,3(2,4H)-dione and Furan Analogue, and Their Hydride Adducts
Shin-ichi Naya; Junya Nishimura; Makoto Nitta; Journal of Organic Chemistry 70 (2005) 9780–9788; doi:10.1021/jo0514523

data_4020691
_publ_section_title
;
 Novel Synthesis, Properties, and NAD^+^-NADH Type Redox Ability of
 1,3-Dimethylcyclohepta[4,5]pyrrolo[2,3-d]pyrimidine- 2,4(1,3H)-dionylium
 Ions Annulated with Additional Pyrrolo[2,3-d]pyrimidine-1,3(2,4H)-dione
 and Furan Analogue, and Their Hydride Adducts
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9780
_journal_page_last               9788
_journal_paper_doi               10.1021/jo0514523
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C31 H25 B F4 N6 O4 '
_chemical_formula_sum            'C31 H25 B F4 N6 O4'
_chemical_formula_weight         632.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.50(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.317(7)
_cell_length_b                   11.894(7)
_cell_length_c                   19.91(1)
_cell_measurement_temperature    123.1
_cell_volume                     2868.7(3)
_exptl_crystal_density_diffrn    1.464
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C31 H25 B F4 N6 O4 '
_cod_database_code               4020691
Total Synthesis of Guanacastepene A: A Route to Enantiomeric Control
Mihirbaran Mandal; Heedong Yun; Gregory B. Dudley; Songnian Lin; Derek S. Tan; Samuel J. Danishefsky; Journal of Organic Chemistry 70 (2005) 10619–10637; doi:10.1021/jo051470k

data_4020692
_publ_section_title
;
 Total Synthesis of Guanacastepene A:
 A Route to Enantiomeric Control
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10619
_journal_page_last               10637
_journal_paper_doi               10.1021/jo051470k
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C23 H34 O4'
_chemical_formula_weight         374.50
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                72.23(3)
_cell_angle_beta                 75.48(3)
_cell_angle_gamma                70.62(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7820(16)
_cell_length_b                   11.145(2)
_cell_length_c                   13.821(3)
_cell_measurement_temperature    568(2)
_cell_volume                     1061.8(4)
_diffrn_ambient_temperature      568(2)
_exptl_crystal_density_diffrn    1.171
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020692
Structural Investigation of "cis" and "trans" Vinylogous Peptides: cis-Vinylog Turn in Folded cis-Vinylogous Peptides, an Excellent Mimic of the Natural β-Turn
Claude Grison; Philippe Coutrot; Stéphane Genève; Claude Didierjean; Michel Marraud; Journal of Organic Chemistry 70 (2005) 10753–10764; doi:10.1021/jo051483y

data_4020693
_publ_section_title
;
 Structural Investigation of "cis" and "trans" Vinylogous Peptides:
 cis-Vinylog Turn in Folded cis-Vinylogous Peptides,
 an Excellent Mimic of the Natural \b-Turn
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10753
_journal_page_last               10764
_journal_paper_doi               10.1021/jo051483y
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C14 H26 N2 O2'
_chemical_formula_sum            'C14 H26 N2 O2'
_chemical_formula_weight         254.37
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.747(2)
_cell_length_b                   18.745(2)
_cell_length_c                   5.7020(10)
_cell_measurement_temperature    293(2)
_cell_measurement_wavelength     1.5418
_cell_volume                     1576.2(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.072
_refine_diff_density_rms         0.031
_cod_database_code               4020693
Structural Investigation of "cis" and "trans" Vinylogous Peptides: cis-Vinylog Turn in Folded cis-Vinylogous Peptides, an Excellent Mimic of the Natural β-Turn
Claude Grison; Philippe Coutrot; Stéphane Genève; Claude Didierjean; Michel Marraud; Journal of Organic Chemistry 70 (2005) 10753–10764; doi:10.1021/jo051483y

data_4020694
_publ_section_title
;
 Structural Investigation of "cis" and "trans" Vinylogous Peptides:
 cis-Vinylog Turn in Folded cis-Vinylogous Peptides,
 an Excellent Mimic of the Natural \b-Turn
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10753
_journal_page_last               10764
_journal_paper_doi               10.1021/jo051483y
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C20 H34 N4 O5, C H2 Cl2, O0.3'
_chemical_formula_sum            'C21 H36 Cl2 N4 O5.3'
_chemical_formula_weight         500.24
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                82.257(3)
_cell_angle_beta                 73.341(2)
_cell_angle_gamma                66.915(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6350(4)
_cell_length_b                   8.7930(3)
_cell_length_c                   10.3560(6)
_cell_measurement_temperature    293(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     692.76(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.199
_refine_diff_density_rms         0.038
_cod_original_formula_sum        'C21 H36 Cl2 N4 O5.30'
_cod_database_code               4020694