LMucko/crystallography-open-database huggingface dataset:
Tetrahydropyrido[3,4-b]pyrazine Scaffolds from Pentafluoropyridine
Graham Sandford; Rachel Slater; Dmitrii S. Yufit; Judith A. K. Howard; Antonio Vong; Journal of Organic Chemistry 70 (2005) 7208–7216; doi:10.1021/jo0508696

data_4020462
_publ_section_title
;
 Tetrahydropyrido[3,4-b]pyrazine Scaffolds from Pentafluoropyridine
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7208
_journal_page_last               7216
_journal_paper_doi               10.1021/jo0508696
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C9 H10 F3 N3'
_chemical_formula_sum            'C9 H10 F3 N3'
_chemical_formula_weight         217.20
_chemical_melting_point          54.6(3)
_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                 118.152(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.7013(7)
_cell_length_b                   6.9932(3)
_cell_length_c                   16.8375(6)
_cell_measurement_temperature    120(2)
_cell_volume                     1837.7(1)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.570
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '54.3-54.9' was changed to '54.6(3)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020462
Tetrahydropyrido[3,4-b]pyrazine Scaffolds from Pentafluoropyridine
Graham Sandford; Rachel Slater; Dmitrii S. Yufit; Judith A. K. Howard; Antonio Vong; Journal of Organic Chemistry 70 (2005) 7208–7216; doi:10.1021/jo0508696

data_4020463
_publ_section_title
;
 Tetrahydropyrido[3,4-b]pyrazine Scaffolds from Pentafluoropyridine
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7208
_journal_page_last               7216
_journal_paper_doi               10.1021/jo0508696
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C21 H18 F3 N3'
_chemical_formula_sum            'C21 H18 F3 N3'
_chemical_formula_weight         369.38
_chemical_melting_point          98.0(5)
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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            4
_cell_length_a                   7.4427(1)
_cell_length_b                   14.1667(2)
_cell_length_c                   16.6939(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1760.18(5)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.394
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '97.5-98.5' was changed to '98.0(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4020463
Tetrahydropyrido[3,4-b]pyrazine Scaffolds from Pentafluoropyridine
Graham Sandford; Rachel Slater; Dmitrii S. Yufit; Judith A. K. Howard; Antonio Vong; Journal of Organic Chemistry 70 (2005) 7208–7216; doi:10.1021/jo0508696

data_4020464
_publ_section_title
;
 Tetrahydropyrido[3,4-b]pyrazine Scaffolds from Pentafluoropyridine
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7208
_journal_page_last               7216
_journal_paper_doi               10.1021/jo0508696
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C10 H13 F2 N3 O'
_chemical_formula_sum            'C10 H13 F2 N3 O'
_chemical_formula_weight         229.23
_chemical_melting_point          46.2(3)
_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                 96.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3233(2)
_cell_length_b                   13.1981(5)
_cell_length_c                   14.7664(6)
_cell_measurement_temperature    120(2)
_cell_volume                     1030.53(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.478
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '46-46.5' was changed to '46.2(3)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020464
Tetrahydropyrido[3,4-b]pyrazine Scaffolds from Pentafluoropyridine
Graham Sandford; Rachel Slater; Dmitrii S. Yufit; Judith A. K. Howard; Antonio Vong; Journal of Organic Chemistry 70 (2005) 7208–7216; doi:10.1021/jo0508696

data_4020465
_publ_section_title
;
 Tetrahydropyrido[3,4-b]pyrazine Scaffolds from Pentafluoropyridine
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7208
_journal_page_last               7216
_journal_paper_doi               10.1021/jo0508696
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C11 H15 F2 N3 O'
_chemical_formula_sum            'C11 H15 F2 N3 O'
_chemical_formula_weight         243.26
_chemical_melting_point          71.8(5)
_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                 99.587(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7228(3)
_cell_length_b                   18.3386(7)
_cell_length_c                   7.2367(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1141.44(8)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.416
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '71.3-72.2' was changed to '71.8(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020465
Pranjal K. Baruah; Rajesh Gonnade; Usha D. Phalgune; Gangadhar J. Sanjayan; Journal of Organic Chemistry 70 (2005) 6461–6467; doi:10.1021/jo0508705

data_4020466
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6461
_journal_page_last               6467
_journal_paper_doi               10.1021/jo0508705
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C15 H22 N4 O3'
_chemical_formula_sum            'C15 H22 N4 O3'
_chemical_formula_weight         306.37
_chemical_melting_point          393.5(5)
_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                91.381(2)
_cell_angle_beta                 94.924(2)
_cell_angle_gamma                98.849(2)
_cell_formula_units_Z            8
_cell_length_a                   13.5798(18)
_cell_length_b                   14.1602(19)
_cell_length_c                   17.503(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3311.0(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.229
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '393-394' was changed to '393.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4020466
Pranjal K. Baruah; Rajesh Gonnade; Usha D. Phalgune; Gangadhar J. Sanjayan; Journal of Organic Chemistry 70 (2005) 6461–6467; doi:10.1021/jo0508705

data_4020467
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6461
_journal_page_last               6467
_journal_paper_doi               10.1021/jo0508705
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C31 H42 N4 O3'
_chemical_formula_sum            'C31 H42 N4 O3'
_chemical_formula_weight         518.69
_chemical_melting_point          345.5(5)
_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                90.717(11)
_cell_angle_beta                 91.918(11)
_cell_angle_gamma                95.011(11)
_cell_formula_units_Z            2
_cell_length_a                   6.467(4)
_cell_length_b                   13.910(8)
_cell_length_c                   16.488(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1476.6(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.167
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '345-346' was changed to '345.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4020467
Pranjal K. Baruah; Rajesh Gonnade; Usha D. Phalgune; Gangadhar J. Sanjayan; Journal of Organic Chemistry 70 (2005) 6461–6467; doi:10.1021/jo0508705

data_4020468
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6461
_journal_page_last               6467
_journal_paper_doi               10.1021/jo0508705
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C23 H26 N4 O3'
_chemical_formula_sum            'C23 H26 N4 O3'
_chemical_formula_weight         406.48
_chemical_melting_point          430.5(5)
_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                 100.690(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   23.675(3)
_cell_length_b                   18.479(3)
_cell_length_c                   30.427(4)
_cell_measurement_temperature    293(2)
_cell_volume                     13081(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.238
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '430-431' was changed to '430.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4020468
Pranjal K. Baruah; Rajesh Gonnade; Usha D. Phalgune; Gangadhar J. Sanjayan; Journal of Organic Chemistry 70 (2005) 6461–6467; doi:10.1021/jo0508705

data_4020469
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6461
_journal_page_last               6467
_journal_paper_doi               10.1021/jo0508705
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C21 H24 N4 O5'
_chemical_formula_sum            'C21 H24 N4 O5'
_chemical_formula_weight         412.44
_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                98.58(3)
_cell_angle_beta                 108.43(2)
_cell_angle_gamma                100.28(2)
_cell_formula_units_Z            4
_cell_length_a                   12.065(9)
_cell_length_b                   13.786(10)
_cell_length_c                   14.428(10)
_cell_measurement_temperature    406(2)
_cell_volume                     2185(3)
_diffrn_ambient_temperature      406(2)
_exptl_crystal_density_diffrn    1.254
_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               4020469
An Efficient Stereoselective Synthesis of 4,5-trans-1,5-cis-3-Oxabicyclo[3.1.0]hexan-2-ones via the Iodolactonization of Alkylidenecyclopropyl Esters
Shengming Ma; Lianghua Lu; Journal of Organic Chemistry 70 (2005) 7629–7633; doi:10.1021/jo050878e

data_4020470
_publ_section_title
;
 An Efficient Stereoselective Synthesis of
 4,5-trans-1,5-cis-3-Oxabicyclo[3.1.0]hexan-2-ones
 via the Iodolactonization of Alkylidenecyclopropyl Esters
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7629
_journal_page_last               7633
_journal_paper_doi               10.1021/jo050878e
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C14 H13 I O4'
_chemical_formula_weight         372.14
_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                112.480(2)
_cell_angle_beta                 108.985(2)
_cell_angle_gamma                97.156(2)
_cell_formula_units_Z            4
_cell_length_a                   11.1268(11)
_cell_length_b                   11.8072(12)
_cell_length_c                   13.0058(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1431.0(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.727
_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               4020470
An Efficient Stereoselective Synthesis of 4,5-trans-1,5-cis-3-Oxabicyclo[3.1.0]hexan-2-ones via the Iodolactonization of Alkylidenecyclopropyl Esters
Shengming Ma; Lianghua Lu; Journal of Organic Chemistry 70 (2005) 7629–7633; doi:10.1021/jo050878e

data_4020471
_publ_section_title
;
 An Efficient Stereoselective Synthesis of
 4,5-trans-1,5-cis-3-Oxabicyclo[3.1.0]hexan-2-ones
 via the Iodolactonization of Alkylidenecyclopropyl Esters
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7629
_journal_page_last               7633
_journal_paper_doi               10.1021/jo050878e
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C12 H19 I O4 Si'
_chemical_formula_weight         382.26
_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                 96.356(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1972(14)
_cell_length_b                   8.5235(10)
_cell_length_c                   15.2518(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1575.9(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.611
_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               4020471
Sequential Aminodiene Diels-Alder Approach to the Ergoline Skeleton
Albert Padwa; Scott K. Bur; Hongjun Zhang; Journal of Organic Chemistry 70 (2005) 6833–6841; doi:10.1021/jo0508797

data_4020472
_publ_section_title
;
 Sequential Aminodiene Diels-Alder Approach to the Ergoline Skeleton
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6833
_journal_page_last               6841
_journal_paper_doi               10.1021/jo0508797
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C25 H32 N2 O6'
_chemical_formula_weight         456.53
_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                69.105(3)
_cell_angle_beta                 79.378(3)
_cell_angle_gamma                71.933(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1492(4)
_cell_length_b                   10.8893(4)
_cell_length_c                   13.6216(6)
_cell_measurement_temperature    173(2)
_cell_volume                     1201.18(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.262
_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               4020472
Regiocontrolled, Palladium-Catylized Bisfuntionalization of Allenyl Esters. Multi-Component Coupling Approaches to Highly Substituted α,β-Unsaturated δ-Lactones
Chad D. Hopkins; Lisa Guan; Helena C. Malinakova; Journal of Organic Chemistry 70 (2005) 6848–6862; doi:10.1021/jo050886v

data_4020473
_publ_section_title
;
 Regiocontrolled, Palladium-Catylized Bisfuntionalization
 of Allenyl Esters.  Multi-Component Coupling Approaches to
 Highly Substituted \a,\b-Unsaturated \d-Lactones
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6848
_journal_page_last               6862
_journal_paper_doi               10.1021/jo050886v
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C19 H16 O2'
_chemical_formula_sum            'C19 H16 O2'
_chemical_formula_weight         276.32
_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                 116.292(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2284(16)
_cell_length_b                   8.5326(14)
_cell_length_c                   10.1189(16)
_cell_measurement_temperature    100(2)
_cell_volume                     714.4(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.285
_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               4020473
Synthesis and NF-kB Inhibition of the Anti-Angiogenesis Agent(+) -Epoxyquinol A and Related Molecules
Chaomin Li; John A. Porco, Jr.; Journal of Organic Chemistry 70 (2005) 6053–6065; doi:10.1021/jo050897o

data_4020474
_publ_section_title
;
Synthesis and NF-kB Inhibition of the
Anti-Angiogenesis Agent(+) -Epoxyquinol A and Related Molecules
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6053
_journal_page_last               6065
_journal_paper_doi               10.1021/jo050897o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C20 H20 O8'
_chemical_formula_weight         450.13
_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            12
_cell_length_a                   10.1647(3)
_cell_length_b                   10.1944(3)
_cell_length_c                   67.375(2)
_cell_measurement_temperature    173(2)
_cell_volume                     6981.6(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.285
_cod_database_code               4020474