7a,13b-Ethylenedioxy-1-hydroxy-7a,13b-dihydrodibenzo[<i>a</i>,<i>kl</i>]xanthene
Cai, Yue-Peng; Tan, Duan-Min; Su, Cheng-Yong; Liao, Miao-Fen; Kang, Bei-Sheng; Xu, Zun-Le; Acta Crystallographica Section E 57 (2001) o528–o530; doi:10.1107/S1600536801007772

data_2200307
_publ_section_title
7a,13b-Ethylenedioxy-1-hydroxy-7a,13b-dihydrodibenzo[<i>a</i>,<i>kl</i>]xanthene
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o528
_journal_page_last               o530
_journal_paper_doi               10.1107/S1600536801007772
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C22 H16 O4'
_chemical_formula_moiety         'C22 H16 O4'
_chemical_formula_sum            'C22 H16 O4'
_chemical_formula_weight         344.35
_chemical_name_systematic
;
7a,13b-ethylenedioxy-1-hydroxy-7a,13b-dihydrodibenzo[a,kl]xanthene
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3170(10)
_cell_length_b                   17.787(4)
_cell_length_c                   12.422(2)
_cell_measurement_reflns_used    4616
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      4.5
_cell_volume                     1598.1(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'SHELXL (Bruker, 1998)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full .990
_diffrn_measured_fraction_theta_max .990
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0191
_diffrn_reflns_av_sigmaI/netI    .0292
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11347
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         4.44
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .098
_exptl_absorpt_correction_T_max  .981
_exptl_absorpt_correction_T_min  .965
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .342
_refine_diff_density_min         -.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          .0667
_refine_ls_R_factor_gt           .0452
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0825P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1358
_reflns_number_gt                3271
_reflns_number_total             4616
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6063.cif
_cod_data_source_block           global
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200307