3-Phenyl-4<i>H</i>-furo[3,2-<i>c</i>]chromen-4-one
Bruno, Giuseppe; Nicoló, Francesco; Rotondo, Archimede; Foti, Francesco; Risitano, Francesco; Grassi, Giovanni; Bilardo, Cristina; Acta Crystallographica Section C 57 (2001) 493–494; doi:10.1107/S0108270101001433

data_2011837
_publ_section_title
;
 3-Phenyl-4<i>H</i>-furo[3,2-<i>c</i>]chromen-4-one
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              493
_journal_page_last               494
_journal_paper_doi               10.1107/S0108270101001433
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C17 H10 O3'
_chemical_formula_moiety         'C17 H10 O3'
_chemical_formula_sum            'C17 H10 O3'
_chemical_formula_weight         262.25
_chemical_name_systematic
;
3-Phenylfuro[3,2-c]chromen-4-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.4239(11)
_cell_length_b                   7.2198(5)
_cell_length_c                   25.441(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.357
_cell_measurement_theta_min      3.038
_cell_volume                     2465.7(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996a)'
_computing_data_reduction        'SHELXTL (Siemens, 1996b)'
_computing_molecular_graphics    'XPW in SHELXTL'
_computing_publication_material
'locally modified PARST97 (Nardelli, 1995) and SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full .000
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0291
_diffrn_reflns_av_sigmaI/netI    .0485
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            2877
_diffrn_reflns_theta_full        .50
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        12
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .097
_exptl_absorpt_correction_T_max  .272
_exptl_absorpt_correction_T_min  .241
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
;
(Kopfmann & Huber, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          .39
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .18
_refine_diff_density_max         .175
_refine_diff_density_min         -.147
_refine_ls_extinction_coef       .0057(7)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .980
_refine_ls_R_factor_all          .111
_refine_ls_R_factor_gt           .052
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0530P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .123
_reflns_number_gt                1189
_reflns_number_total             2170
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1062.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2011837
_cod_database_fobs_code          2011837