The incommensurately modulated structure of a tricyclic natural-product-like compound of empirical formula C~22~H~20~O~3~
Cyril A. Fuhre; Kurt Schenk; Robert Häner; Gervais Chapuis; Nicolas Guiblin; Helen Stoeckli-Evans; Acta Crystallographica Section B 62 (2006) 506–512; doi:10.1107/S010876810600930X

data_2100486
_publ_section_title
;
 The incommensurately modulated structure of a tricyclic
 natural-product-like compound of empirical formula C~22~H~20~O~3~
;
_journal_coeditor_code           OG5016
_journal_date_accepted           2006-03-13
_journal_date_recd_electronic    2005-10-20
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              506
_journal_page_last               512
_journal_paper_category          FA
_journal_paper_doi               10.1107/S010876810600930X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
;
3,4-diphenyl-2a,5a,6,7,8,8a,8b-heptahydro-furo[4,3,2-de]chromen-2-one
;
_chemical_formula_moiety         'C22 H20 O3'
_chemical_formula_sum            'C22 H20 O3'
_chemical_formula_weight         332.4
_space_group_ssg_name            P21/c(\a0\g)00
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 106.645(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2527(9)
_cell_length_b                   24.951(3)
_cell_length_c                   9.8959(10)
_cell_measurement_reflns_used    6774
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      1.63
_cell_modulation_dimension       1
_cell_volume                     1715.7(4)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2003)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2003)'
_diffrn_ambient_temperature      173
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_index_m_1_max 2
_diffrn_reflns_limit_index_m_1_min -2
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12976
_diffrn_reflns_theta_max         51.55
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        2
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2864
_exptl_crystal_description       rod
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       0.78(3)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   0.79
_refine_ls_hydrogen_treatment    'Constrained to parent site'
_refine_ls_number_parameters     328
_refine_ls_number_reflns         40786
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                12976
_reflns_number_total             40786
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            og5016.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
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_cell_volume        1715.8(4)
_cod_database_code               2100486
_cod_database_fobs_code          2100486