Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone
R. Kingsford-Adaboh; B. Dittrich; C. B. Hübschle; W. S. K. Gbewonyo; H. Okamoto; M. Kimura; H. Ishida; Acta Crystallographica, Section B 62 (2006) 843–849; doi:10.1107/S0108768106019616

data_2100631
_publ_section_title
;
Invariom structure refinement, electrostatic potential and toxicity of
4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and
5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone
;
_journal_coeditor_code           SN5034
_journal_date_accepted           2006-05-25
_journal_date_recd_electronic    2006-01-11
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              843
_journal_page_last               849
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106019616
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C22 H20 O5'
_chemical_formula_sum            'C22 H20 O5'
_chemical_formula_weight         364.38
_chemical_name_common            O,O-Dimethylalpinumisoflavone
_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'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 101.333(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0604(7)
_cell_length_b                   19.0147(14)
_cell_length_c                   10.5963(8)
_cell_measurement_reflns_used    3689
_cell_measurement_temperature    90
_cell_measurement_theta_max      31.61
_cell_measurement_theta_min      2.24
_cell_volume                     1789.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29061
_diffrn_reflns_theta_full        36.32
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9783
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS by Sheldrick (Blessing, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.3036
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0279
_reflns_number_gt                5234
_reflns_number_total             8631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sn5034.cif
_cod_depositor_comments
;
 Marking atoms 'DUM1', 'DUM2', 'DUM3', 'DUM4', 'DUM5', 'DUM6', 'DUM6', 'DUM7',
 'DUM8', 'DUM9', 'DUM10' and 'DUM11' as dummy atoms.

 Antanas Vaitkus,
 2017-02-19

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-02-19

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      P2(1)/n
_cod_database_code               2100631