LMucko/crystallography-open-database huggingface dataset:
Chromium(0)-Promoted Multicomponent Cycloaddition of Tethered Diynes with Cyclic Trienes: Application to the Total Synthesis of 9-epi-Pentalenic Acid
James H. Rigby; Mundruppady S. Laxmisha; Andrew R. Hudson; Charles H. Heap; Mary Jane Heeg; Journal of Organic Chemistry 69 (2004) 6751–6760; doi:10.1021/jo040204o

data_4021034
_publ_section_title
;
 Chromium(0)-Promoted Multicomponent Cycloaddition
 of Tethered Diynes with Cyclic Trienes:
 Application to the Total Synthesis of 9-epi-Pentalenic Acid
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6751
_journal_page_last               6760
_journal_paper_doi               10.1021/jo040204o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C16 H20 O'
_chemical_formula_weight         228.32
_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                102.617(4)
_cell_angle_beta                 111.877(3)
_cell_angle_gamma                102.583(5)
_cell_formula_units_Z            4
_cell_length_a                   10.6317(19)
_cell_length_b                   11.6413(19)
_cell_length_c                   12.227(2)
_cell_measurement_temperature    295(2)
_cell_volume                     1293.5(4)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.172
_cod_database_code               4021034
Chromium(0)-Promoted Multicomponent Cycloaddition of Tethered Diynes with Cyclic Trienes: Application to the Total Synthesis of 9-epi-Pentalenic Acid
James H. Rigby; Mundruppady S. Laxmisha; Andrew R. Hudson; Charles H. Heap; Mary Jane Heeg; Journal of Organic Chemistry 69 (2004) 6751–6760; doi:10.1021/jo040204o

data_4021035
_publ_section_title
;
 Chromium(0)-Promoted Multicomponent Cycloaddition
 of Tethered Diynes with Cyclic Trienes:
 Application to the Total Synthesis of 9-epi-Pentalenic Acid
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6751
_journal_page_last               6760
_journal_paper_doi               10.1021/jo040204o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C26 H43 I O5 Si'
_chemical_formula_weight         590.59
_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                 106.803(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3508(13)
_cell_length_b                   12.9742(14)
_cell_length_c                   16.9839(18)
_cell_measurement_temperature    295(2)
_cell_volume                     2816.3(5)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.393
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021035
Chromium(0)-Promoted Multicomponent Cycloaddition of Tethered Diynes with Cyclic Trienes: Application to the Total Synthesis of 9-epi-Pentalenic Acid
James H. Rigby; Mundruppady S. Laxmisha; Andrew R. Hudson; Charles H. Heap; Mary Jane Heeg; Journal of Organic Chemistry 69 (2004) 6751–6760; doi:10.1021/jo040204o

data_4021036
_publ_section_title
;
 Chromium(0)-Promoted Multicomponent Cycloaddition
 of Tethered Diynes with Cyclic Trienes:
 Application to the Total Synthesis of 9-epi-Pentalenic Acid
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6751
_journal_page_last               6760
_journal_paper_doi               10.1021/jo040204o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C17 H24 O5'
_chemical_formula_weight         308.36
_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                 91.808(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.906(3)
_cell_length_b                   11.769(3)
_cell_length_c                   16.622(5)
_cell_measurement_temperature    295(2)
_cell_volume                     1545.8(8)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.325
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021036
Chromium(0)-Promoted Multicomponent Cycloaddition of Tethered Diynes with Cyclic Trienes: Application to the Total Synthesis of 9-epi-Pentalenic Acid
James H. Rigby; Mundruppady S. Laxmisha; Andrew R. Hudson; Charles H. Heap; Mary Jane Heeg; Journal of Organic Chemistry 69 (2004) 6751–6760; doi:10.1021/jo040204o

data_4021037
_publ_section_title
;
 Chromium(0)-Promoted Multicomponent Cycloaddition
 of Tethered Diynes with Cyclic Trienes:
 Application to the Total Synthesis of 9-epi-Pentalenic Acid
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6751
_journal_page_last               6760
_journal_paper_doi               10.1021/jo040204o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C16 H26 O3'
_chemical_formula_weight         266.37
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            36
_cell_length_a                   14.0476(7)
_cell_length_b                   14.0476(7)
_cell_length_c                   81.947(6)
_cell_measurement_temperature    295(2)
_cell_volume                     14004.6(14)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.137
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4021037
Et~2~AlCl-Promoted Asymmetric Phenylseleno Group Transfer Radical Cyclization Reactions of Unsaturated β-Hydroxy Esters
Dan Yang; Qiang Gao; Bao-Fu Zheng; Nian-Yong Zhu; Journal of Organic Chemistry 69 (2004) 8821–8828; doi:10.1021/jo048322z

data_4021038
_publ_section_title
;
 Et~2~AlCl-Promoted Asymmetric Phenylseleno Group Transfer
 Radical Cyclization Reactions of Unsaturated \b-Hydroxy Esters
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8821
_journal_page_last               8828
_journal_paper_doi               10.1021/jo048322z
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C16 H22 O3 Se'
_chemical_formula_sum            'C16 H22 O3 Se'
_chemical_formula_weight         341.30
_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            4
_cell_length_a                   6.2800(10)
_cell_length_b                   10.367(2)
_cell_length_c                   24.434(5)
_cell_measurement_temperature    253(2)
_cell_volume                     1590.8(5)
_diffrn_ambient_temperature      253(2)
_exptl_crystal_density_diffrn    1.425
_cod_database_code               4021038
Et~2~AlCl-Promoted Asymmetric Phenylseleno Group Transfer Radical Cyclization Reactions of Unsaturated β-Hydroxy Esters
Dan Yang; Qiang Gao; Bao-Fu Zheng; Nian-Yong Zhu; Journal of Organic Chemistry 69 (2004) 8821–8828; doi:10.1021/jo048322z

data_4021039
_publ_section_title
;
 Et~2~AlCl-Promoted Asymmetric Phenylseleno Group Transfer
 Radical Cyclization Reactions of Unsaturated \b-Hydroxy Esters
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8821
_journal_page_last               8828
_journal_paper_doi               10.1021/jo048322z
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C19 H25 O3 Se'
_chemical_formula_sum            'C19 H25 O3 Se'
_chemical_formula_weight         380.35
_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                 91.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2350(10)
_cell_length_b                   20.458(4)
_cell_length_c                   14.051(3)
_cell_measurement_temperature    253(2)
_cell_volume                     1791.6(6)
_diffrn_ambient_temperature      253(2)
_exptl_crystal_density_diffrn    1.410
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4021039
Elaboration of D-(-)-Ribose into a Tricyclic, Natural Product-like Scaffold
Roland Messer; Andrea Schmitz; Luzia Moesch; Robert Häner; Journal of Organic Chemistry 69 (2004) 8558–8560; doi:10.1021/jo048351+

data_4021040
_publ_section_title
;
 Elaboration of D-(-)-Ribose into a Tricyclic, Natural Product-like Scaffold
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8558
_journal_page_last               8560
_journal_paper_doi               10.1021/jo048351+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C12 H14 O7'
_chemical_formula_weight         270.23
_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                 91.698(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6752(9)
_cell_length_b                   10.3589(10)
_cell_length_c                   8.7090(11)
_cell_measurement_temperature    153(2)
_cell_volume                     601.94(13)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.491
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4021040
Elaboration of D-(-)-Ribose into a Tricyclic, Natural Product-like Scaffold
Roland Messer; Andrea Schmitz; Luzia Moesch; Robert Häner; Journal of Organic Chemistry 69 (2004) 8558–8560; doi:10.1021/jo048351+

data_4021041
_publ_section_title
;
 Elaboration of D-(-)-Ribose into a Tricyclic, Natural Product-like Scaffold
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8558
_journal_page_last               8560
_journal_paper_doi               10.1021/jo048351+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C17 H16 O7'
_chemical_formula_weight         332.30
_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            4
_cell_length_a                   6.1515(5)
_cell_length_b                   13.5741(12)
_cell_length_c                   19.044(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1590.2(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.388
_cod_database_code               4021041
Elaboration of D-(-)-Ribose into a Tricyclic, Natural Product-like Scaffold
Roland Messer; Andrea Schmitz; Luzia Moesch; Robert Häner; Journal of Organic Chemistry 69 (2004) 8558–8560; doi:10.1021/jo048351+

data_4021042
_publ_section_title
;
 Elaboration of D-(-)-Ribose into a Tricyclic, Natural Product-like Scaffold
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8558
_journal_page_last               8560
_journal_paper_doi               10.1021/jo048351+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C17 H24 O7'
_chemical_formula_sum            'C17 H24 O7'
_chemical_formula_weight         340.36
_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                   4.8763(4)
_cell_length_b                   12.9060(15)
_cell_length_c                   27.491(2)
_cell_measurement_temperature    153(2)
_cell_volume                     1730.1(3)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.307
_cod_database_code               4021042
Catalytic Asymmetric Reactions for Organic Synthesis: The Combined C-H Activation/Siloxy-Cope Rearrangement
Huw M. L. Davies; Rohan E. J. Beckwith; Journal of Organic Chemistry 69 (2004) 9241–9247; doi:10.1021/jo048429m

data_4021043
_publ_section_title
;
 Catalytic Asymmetric Reactions for Organic Synthesis:
 The Combined C-H Activation/Siloxy-Cope Rearrangement
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9241
_journal_page_last               9247
_journal_paper_doi               10.1021/jo048429m
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C26 H23 Br N4 O6'
_chemical_formula_weight         567.39
_chemical_name_common            C26H23O6BrN4
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                91.299(2)
_cell_angle_beta                 94.067(3)
_cell_angle_gamma                90.194(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4630(5)
_cell_length_b                   7.4633(5)
_cell_length_c                   23.1431(15)
_cell_measurement_temperature    90(1)
_cell_volume                     1285.45(15)
_diffrn_ambient_temperature      90(1)
_exptl_crystal_density_diffrn    1.466
_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               4021043
Stereocontrolled Syntheses of the Nemorensic Acids Using 6-Diazoheptane-2,5-dione in Carbonyl Ylide Cycloadditions
David M. Hodgson; Frédéric Le Strat; Thomas D. Avery; Andrew C. Donohue; Tobias Brückl; Journal of Organic Chemistry 69 (2004) 8796–8803; doi:10.1021/jo048446b

data_4021044
_publ_section_title
;
 Stereocontrolled Syntheses of the Nemorensic Acids Using
 6-Diazoheptane-2,5-dione in Carbonyl Ylide Cycloadditions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8796
_journal_page_last               8803
_journal_paper_doi               10.1021/jo048446b
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         ' C10 H16 O5 '
_chemical_formula_sum            'C10 H16 O5'
_chemical_formula_weight         216.24
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.9443(2)
_cell_length_b                   12.8927(2)
_cell_length_c                   31.0269(5)
_cell_measurement_temperature    150
_cell_volume                     4377.9
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.312
_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               4021044
Stereocontrolled Syntheses of the Nemorensic Acids Using 6-Diazoheptane-2,5-dione in Carbonyl Ylide Cycloadditions
David M. Hodgson; Frédéric Le Strat; Thomas D. Avery; Andrew C. Donohue; Tobias Brückl; Journal of Organic Chemistry 69 (2004) 8796–8803; doi:10.1021/jo048446b

data_4021045
_publ_section_title
;
 Stereocontrolled Syntheses of the Nemorensic Acids Using
 6-Diazoheptane-2,5-dione in Carbonyl Ylide Cycloadditions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8796
_journal_page_last               8803
_journal_paper_doi               10.1021/jo048446b
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         ' C10 H16 O3 '
_chemical_formula_sum            'C10 H16 O3'
_chemical_formula_weight         184.23
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2n -2ac'
_symmetry_space_group_name_H-M   'P c 21 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2339(1)
_cell_length_b                   7.5773(2)
_cell_length_c                   17.8539(4)
_cell_measurement_temperature    150
_cell_volume                     978.6
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.250
_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_original_formula_sum        ' C10 H16 O3 '
_cod_database_code               4021045
Stereocontrolled Syntheses of the Nemorensic Acids Using 6-Diazoheptane-2,5-dione in Carbonyl Ylide Cycloadditions
David M. Hodgson; Frédéric Le Strat; Thomas D. Avery; Andrew C. Donohue; Tobias Brückl; Journal of Organic Chemistry 69 (2004) 8796–8803; doi:10.1021/jo048446b

data_4021046
_publ_section_title
;
 Stereocontrolled Syntheses of the Nemorensic Acids Using
 6-Diazoheptane-2,5-dione in Carbonyl Ylide Cycloadditions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8796
_journal_page_last               8803
_journal_paper_doi               10.1021/jo048446b
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         ' C12 H18 O4 '
_chemical_formula_sum            'C12 H18 O4'
_chemical_formula_weight         226.27
_chemical_melting_point          350.15
_chemical_name_common
;
(1'R*,5'R*,7'R*)-dispiro(1,3-dioxolane-2,2'-(1',5'-dimethyl-
8'-oxa-bicyclo(3.2.1)octane)-7',2''-oxirane)
;
_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
_cell_angle_beta                 99.5173(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7237(3)
_cell_length_b                   8.2796(2)
_cell_length_c                   10.8451(2)
_cell_measurement_temperature    150
_cell_volume                     1126.8
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.334
_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 '77C' was changed to '350.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

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_original_formula_sum        ' C12 H18 O4 '
_cod_database_code               4021046
Stereocontrolled Syntheses of the Nemorensic Acids Using 6-Diazoheptane-2,5-dione in Carbonyl Ylide Cycloadditions
David M. Hodgson; Frédéric Le Strat; Thomas D. Avery; Andrew C. Donohue; Tobias Brückl; Journal of Organic Chemistry 69 (2004) 8796–8803; doi:10.1021/jo048446b

data_4021047
_publ_section_title
;
 Stereocontrolled Syntheses of the Nemorensic Acids Using
 6-Diazoheptane-2,5-dione in Carbonyl Ylide Cycloadditions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8796
_journal_page_last               8803
_journal_paper_doi               10.1021/jo048446b
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         ' C8 H12 O3 '
_chemical_formula_sum            'C8 H12 O3'
_chemical_formula_weight         156.18
_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                 112.1659(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4436(2)
_cell_length_b                   16.4333(5)
_cell_length_c                   8.0112(2)
_cell_measurement_temperature    150
_cell_volume                     785.6
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.320
_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_original_formula_sum        ' C8 H12 O3 '
_cod_database_code               4021047