7-Hydroxy-6-methoxy-3-[(2-oxo-2<i>H</i>-1-benzopyran-7-yl)oxy]-2<i>H</i>-1-benzopyran-2-one
Tian-Zhu Zhang; Chun-Yan Wei; Guo-Hai Xu; Se-Won Park; Acta Crystallographica Section C 62 (2006) o86–o88; doi:10.1107/S0108270106000874

data_2014353
_publ_section_title
7-Hydroxy-6-methoxy-3-[(2-oxo-2<i>H</i>-1-benzopyran-7-yl)oxy]-2<i>H</i>-1-benzopyran-2-one
_journal_coeditor_code           GZ1026
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o86
_journal_page_last               o88
_journal_paper_doi               10.1107/S0108270106000874
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C19 H12 O7'
_chemical_formula_moiety         'C19 H12 O7'
_chemical_formula_sum            'C19 H12 O7'
_chemical_formula_weight         352.29
_chemical_name_common            Daphnoretin
_chemical_name_systematic
;
7-Hydroxy-6-methoxy-2-oxo-2H-chromen-3-yl
2-oxo-2H-chromen-7-yl
ether
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.175(5)
_cell_angle_beta                 99.171(6)
_cell_angle_gamma                96.799(5)
_cell_formula_units_Z            4
_cell_length_a                   7.659(3)
_cell_length_b                   13.872(5)
_cell_length_c                   16.479(5)
_cell_measurement_reflns_used    8396
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      1.38
_cell_volume                     1557.0(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'program(s) (references)?'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w 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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8458
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  10
_diffrn_standards_number         256
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         5966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0306P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                3894
_reflns_number_total             5966
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz1026.cif
_cod_data_source_block           I
_cod_database_code               2014353
_cod_database_fobs_code          2014353