LMucko/crystallography-open-database huggingface dataset:
Structures of four <i>N</i>-benzoylaziridine and aziridinium <i>p</i>-toluenesulfonate derivatives grafted onto 7-oxabicyclo[2.2.1]heptane skeletons
Pinkerton, A. A.; Gallacher, A. C.; Radil, M.; Kunze, A.; Allemann, S.; Vogel, P.; Acta Crystallographica Section B 49 (1993) 328–334; doi:10.1107/S010876819200795X

data_2100920
_publ_section_title
;
 Structures of four <i>N</i>-benzoylaziridine and aziridinium
 <i>p</i>-toluenesulfonate derivatives grafted onto
 7-oxabicyclo[2.2.1]heptane skeletons
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              328
_journal_page_last               334
_journal_paper_doi               10.1107/S010876819200795X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H17 N O6'
_chemical_formula_weight         331.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3620(10)
_cell_length_b                   24.558(3)
_cell_length_c                   11.7930(10)
_cell_volume                     1543.2(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.10
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_F_000             696
_cod_data_source_file            cr0420.cif
_cod_data_source_block           cr0420_structure_1_of_4
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        1543.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H17 N1 O6'
_cod_database_code               2100920
Structures of four <i>N</i>-benzoylaziridine and aziridinium <i>p</i>-toluenesulfonate derivatives grafted onto 7-oxabicyclo[2.2.1]heptane skeletons
Pinkerton, A. A.; Gallacher, A. C.; Radil, M.; Kunze, A.; Allemann, S.; Vogel, P.; Acta Crystallographica Section B 49 (1993) 328–334; doi:10.1107/S010876819200795X

data_2100921
_publ_section_title
;
 Structures of four <i>N</i>-benzoylaziridine and aziridinium
 <i>p</i>-toluenesulfonate derivatives grafted onto
 7-oxabicyclo[2.2.1]heptane skeletons
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              328
_journal_page_last               334
_journal_paper_doi               10.1107/S010876819200795X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H21 N O8 S'
_chemical_formula_weight         399.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.16(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.160(4)
_cell_length_b                   5.5140(10)
_cell_length_c                   23.792(7)
_cell_volume                     1828.5(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    0.21
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_F_000             840
_cod_data_source_file            cr0420.cif
_cod_data_source_block           cr0420_structure_2_of_4
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        1828(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H21 N1 O8 S1'
_cod_database_code               2100921
Structures of four <i>N</i>-benzoylaziridine and aziridinium <i>p</i>-toluenesulfonate derivatives grafted onto 7-oxabicyclo[2.2.1]heptane skeletons
Pinkerton, A. A.; Gallacher, A. C.; Radil, M.; Kunze, A.; Allemann, S.; Vogel, P.; Acta Crystallographica Section B 49 (1993) 328–334; doi:10.1107/S010876819200795X

data_2100922
_publ_section_title
;
 Structures of four <i>N</i>-benzoylaziridine and aziridinium
 <i>p</i>-toluenesulfonate derivatives grafted onto
 7-oxabicyclo[2.2.1]heptane skeletons
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              328
_journal_page_last               334
_journal_paper_doi               10.1107/S010876819200795X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H21 N O8 S'
_chemical_formula_weight         399.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.68(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.501(6)
_cell_length_b                   5.476(2)
_cell_length_c                   15.858(2)
_cell_volume                     1867.0(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    0.21
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_F_000             840
_cod_data_source_file            cr0420.cif
_cod_data_source_block           cr0420_structure_3_of_4
_cod_original_cell_volume        1867.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H21 N1 O8 S1'
_cod_database_code               2100922
Structures of four <i>N</i>-benzoylaziridine and aziridinium <i>p</i>-toluenesulfonate derivatives grafted onto 7-oxabicyclo[2.2.1]heptane skeletons
Pinkerton, A. A.; Gallacher, A. C.; Radil, M.; Kunze, A.; Allemann, S.; Vogel, P.; Acta Crystallographica Section B 49 (1993) 328–334; doi:10.1107/S010876819200795X

data_2100923
_publ_section_title
;
 Structures of four <i>N</i>-benzoylaziridine and aziridinium
 <i>p</i>-toluenesulfonate derivatives grafted onto
 7-oxabicyclo[2.2.1]heptane skeletons
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              328
_journal_page_last               334
_journal_paper_doi               10.1107/S010876819200795X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H14 N2 O4'
_chemical_formula_weight         298.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                103.78(3)
_cell_angle_beta                 90.35(3)
_cell_angle_gamma                98.29(2)
_cell_formula_units_Z            2
_cell_length_a                   5.6540(10)
_cell_length_b                   8.088(3)
_cell_length_c                   16.223(7)
_cell_volume                     712.4(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    0.09
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_F_000             312
_cod_data_source_file            cr0420.cif
_cod_data_source_block           cr0420_structure_4_of_4
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        712.0(10)
_cod_database_code               2100923
Molecular recognition in polyols: the structure of <small>L</small>-mannonic acid hydrazide revealing a common packing motif in different acyclic sugars
André, C.; Luger, P.; Fuhrhop, J.-H.; Rosengarten, B.; Acta Crystallographica Section B 49 (1993) 375–382; doi:10.1107/S0108768192010978

data_2100924
_publ_section_title
;
 Molecular recognition in polyols: the structure of
 <small>L</small>-mannonic acid hydrazide revealing a common packing
 motif in different acyclic sugars
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              375
_journal_page_last               382
_journal_paper_doi               10.1107/S0108768192010978
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C6 H14 N2 O6'
_chemical_formula_weight         210.19
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 43'
_symmetry_space_group_name_H-M   'P 43'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9380(10)
_cell_length_b                   4.9380(10)
_cell_length_c                   36.907(8)
_cell_volume                     899.9(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.218
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_F_000             448.0
_cod_data_source_file            cr0432.cif
_cod_data_source_block           cr0432a
_cod_original_cell_volume        899.93
_cod_database_code               2100924
Atomic thermal parameters and thermodynamic functions for chrysoberyl (BeAl~2~O~4~) from vibrational spectra and transfer of empirical force fields
Pilati, T.; Demartin, F.; Cariati, F.; Bruni, S.; Gramaccioli, C. M.; Acta Crystallographica Section B 49 (1993) 216–222; doi:10.1107/S0108768192011601

data_2100925
_publ_section_title
;
 Atomic thermal parameters and thermodynamic functions for chrysoberyl
 (BeAl~2~O~4~) from vibrational spectra and transfer of empirical force
 fields
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              216
_journal_page_last               222
_journal_paper_doi               10.1107/S0108768192011601
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Al2 Be O4'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4019(9)
_cell_length_b                   5.4746(3)
_cell_length_c                   4.4259(2)
_cell_volume                     227.81(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    3.700
_exptl_crystal_density_meas      3.69
_cod_data_source_file            cr0439.cif
_cod_data_source_block           cr0439a
_cod_original_formula_sum        'Al2 Be1 O4'
_cod_database_code               2100925
Structure refinement of Mg~2~Cu and a comparison of the Mg~2~Cu, Mg~2~Ni and Al~2~Cu structure types
Gingl, F.; Selvam, P.; Yvon, K.; Acta Crystallographica Section B 49 (1993) 201–203; doi:10.1107/S0108768192008723

data_2100926
_publ_section_title
;
 Structure refinement of Mg~2~Cu and a comparison of the Mg~2~Cu,
 Mg~2~Ni and Al~2~Cu structure types
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              201
_journal_page_last               203
_journal_paper_doi               10.1107/S0108768192008723
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Cu Mg2'
_chemical_formula_weight         112.170
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 2 -1d'
_symmetry_space_group_name_H-M   'F d d d {origin @ 2 2 2}'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   5.2750(10)
_cell_length_b                   9.0440(10)
_cell_length_c                   18.328(2)
_cell_volume                     874.4(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    5.9264
_exptl_crystal_density_diffrn    3.41
_exptl_crystal_F_000             848
_cod_data_source_file            du0325.cif
_cod_data_source_block           du0325a
_cod_original_cell_volume        874.3(2)
_cod_original_formula_sum        'Cu1 Mg2'
_cod_database_code               2100926
β-Alkoxy Schiff base–oxazolidine tautomerism: solid-state structure of <i>N</i>-diphenylmethylene-<small>L</small>-threonine methyl ester
Wijayaratne, T.; Collins, N.; Li, Y.; Bruck, M. A.; Polt, R.; Acta Crystallographica Section B 49 (1993) 316–320; doi:10.1107/S0108768192007778

data_2100927
_publ_section_title
;
 \b-Alkoxy Schiff base--oxazolidine tautomerism: solid-state structure
 of <i>N</i>-diphenylmethylene-<small>L</small>-threonine methyl ester
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              316
_journal_page_last               320
_journal_paper_doi               10.1107/S0108768192007778
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H19 N O3'
_chemical_formula_weight         297.36
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.455(2)
_cell_length_b                   12.648(2)
_cell_length_c                   14.650(3)
_cell_volume                     1566.7(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.08
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_F_000             632
_cod_data_source_file            hh0625.cif
_cod_data_source_block           hh0625a
_cod_original_cell_volume        1566.6(5)
_cod_original_formula_sum        'C18 H19 N1 O3'
_cod_database_code               2100927
Structures of quinone imine metabolites related to the anti-cancer drug amsacrine
Clark, G. R.; Robinson, K.; Denny, W. A.; Lee, H. H.; Acta Crystallographica Section B 49 (1993) 342–347; doi:10.1107/S0108768192009169

data_2100928
_publ_section_title
;
 Structures of quinone imine metabolites related to the anti-cancer
 drug amsacrine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              342
_journal_page_last               347
_journal_paper_doi               10.1107/S0108768192009169
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C20 H14 N2 O2'
_chemical_formula_weight         314.3
_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                 117.26(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.451(8)
_cell_length_b                   7.007(4)
_cell_length_c                   17.864(12)
_cell_volume                     1496.7(17)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.099
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      1.360(10)
_exptl_crystal_F_000             656
_cod_data_source_file            hu0417.cif
_cod_data_source_block           hu0417a
_cod_original_cell_volume        1492(2)
_cod_database_code               2100928
Structures of quinone imine metabolites related to the anti-cancer drug amsacrine
Clark, G. R.; Robinson, K.; Denny, W. A.; Lee, H. H.; Acta Crystallographica Section B 49 (1993) 342–347; doi:10.1107/S0108768192009169

data_2100929
_publ_section_title
;
 Structures of quinone imine metabolites related to the anti-cancer
 drug amsacrine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              342
_journal_page_last               347
_journal_paper_doi               10.1107/S0108768192009169
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C20 H14 N2 O2'
_chemical_formula_weight         314.3
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.45(3)
_cell_angle_beta                 105.30(2)
_cell_angle_gamma                110.110(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3650(10)
_cell_length_b                   13.318(2)
_cell_length_c                   6.918(3)
_cell_volume                     761.6(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.098
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      1.350(10)
_exptl_crystal_F_000             656
_cod_data_source_file            hu0417.cif
_cod_data_source_block           hu0417b
_cod_original_cell_volume        761.4(5)
_cod_database_code               2100929
Structures of quinone imine metabolites related to the anti-cancer drug amsacrine
Clark, G. R.; Robinson, K.; Denny, W. A.; Lee, H. H.; Acta Crystallographica Section B 49 (1993) 342–347; doi:10.1107/S0108768192009169

data_2100930
_publ_section_title
;
 Structures of quinone imine metabolites related to the anti-cancer
 drug amsacrine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              342
_journal_page_last               347
_journal_paper_doi               10.1107/S0108768192009169
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22 H19 N3 O2'
_chemical_formula_weight         347.4
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.39(2)
_cell_angle_beta                 99.63(4)
_cell_angle_gamma                95.87(3)
_cell_formula_units_Z            2
_cell_length_a                   8.091(7)
_cell_length_b                   10.078(2)
_cell_length_c                   11.716(3)
_cell_volume                     881.4(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.095
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      1.330(10)
_exptl_crystal_F_000             376
_cod_data_source_file            hu0417.cif
_cod_data_source_block           hu0417c
_cod_original_cell_volume        881.4(9)
_cod_database_code               2100930
Structural comparison of biologically active and inactive conjugates of α-amino acids and the plant growth hormone (auxin) indole-3-acetic acid
Kojić-Prodić, B.; Nigović, B.; Puntarec, V.; Tomić, S.; Magnus, V.; Acta Crystallographica Section B 49 (1993) 367–374; doi:10.1107/S0108768192010115

data_2100931
_publ_section_title
;
 Structural comparison of biologically active and inactive conjugates
 of \a-amino acids and the plant growth hormone (auxin) indole-3-acetic
 acid
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              367
_journal_page_last               374
_journal_paper_doi               10.1107/S0108768192010115
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C15 H18 N2 O3'
_chemical_formula_weight         274.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.80(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.185(2)
_cell_length_b                   10.850(6)
_cell_length_c                   9.600(4)
_cell_volume                     720.1(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.6902
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             292
_cod_data_source_file            li0138.cif
_cod_data_source_block           li0138a
_cod_original_cell_volume        720.0(10)
_cod_database_code               2100931
Structural comparison of biologically active and inactive conjugates of α-amino acids and the plant growth hormone (auxin) indole-3-acetic acid
Kojić-Prodić, B.; Nigović, B.; Puntarec, V.; Tomić, S.; Magnus, V.; Acta Crystallographica Section B 49 (1993) 367–374; doi:10.1107/S0108768192010115

data_2100932
_publ_section_title
;
 Structural comparison of biologically active and inactive conjugates
 of \a-amino acids and the plant growth hormone (auxin) indole-3-acetic
 acid
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              367
_journal_page_last               374
_journal_paper_doi               10.1107/S0108768192010115
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H16 N2 O3'
_chemical_formula_weight         260.30
_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                 95.62(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.134(7)
_cell_length_b                   7.689(2)
_cell_length_c                   15.548(10)
_cell_volume                     1324.7(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.0995
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             552
_cod_data_source_file            li0138.cif
_cod_data_source_block           li0138b
_cod_original_cell_volume        1324.0(10)
_cod_database_code               2100932