Swertisin dihydrate
Ohba, Shigeru; Yoshida, Kumi; Kondo, Tadao; Acta Crystallographica Section C 60 (2004) o893–o896; doi:10.1107/S0108270104028355

data_2014580
_publ_section_title
;
 Swertisin dihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o893
_journal_page_last               o896
_journal_paper_doi               10.1107/S0108270104028355
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C22 H22 O10, 2H2 O'
_chemical_formula_moiety         'C22 H22 O10, 2H2 O'
_chemical_formula_sum            'C22 H26 O12'
_chemical_formula_weight         482.44
_chemical_name_common
;
Swertisin dihydrate
;
_chemical_name_systematic
;
6-C-glucopyranosyl-7-O-methylapigenin dihydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.14(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.950(3)
_cell_length_b                   8.036(3)
_cell_length_c                   20.436(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      10.0
_cell_volume                     2126.7(11)
_computing_cell_refinement       ' WinAFC Diffractometer Control Software'
_computing_data_collection
' WinAFC Diffractometer Control Software (Rigaku, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2235
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.29
_refine_ls_abs_structure_details 'see text'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     330
_refine_ls_number_reflns         2017
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0633P)^2^+0.191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                1063
_reflns_number_total             2017
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sx1162.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2014580
_cod_database_fobs_code          2014580