5,7-Bis(benzyloxy)-4<i>H</i>-benzopyran-4-one
Zhi-Fang Hao; Qiang Xu; Zhi-Feng Lu; Jian-Xin Li; Acta Crystallographica Section E 62 (2006) o552–o554; doi:10.1107/S1600536806000614

data_2207990
_publ_section_title
;
 5,7-Bis(benzyloxy)-4<i>H</i>-benzopyran-4-one
;
_journal_coeditor_code           CF6483
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o552
_journal_page_last               o554
_journal_paper_doi               10.1107/S1600536806000614
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C23 H18 O4'
_chemical_formula_moiety         'C23 H18 O4'
_chemical_formula_sum            'C23 H18 O4'
_chemical_formula_weight         358.37
_chemical_melting_point          423.2
_chemical_name_systematic
;
5,7-bis(benzyloxy)-4H-benzopyran-4-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.881(2)
_cell_angle_beta                 95.480(2)
_cell_angle_gamma                90.096(2)
_cell_formula_units_Z            4
_cell_length_a                   9.2510(10)
_cell_length_b                   13.493(2)
_cell_length_c                   14.785(2)
_cell_measurement_reflns_used    2940
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.59
_cell_volume                     1834.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART Apex CCD area-detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9179
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
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_refine_diff_density_max         0.145
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6337
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_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0748P)^2^+0.255P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1414
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6483.cif
_cod_data_source_block           I
_cod_original_cell_volume        1834.8(4)
_cod_database_code               2207990
_cod_database_fobs_code          2207990