2-Oxo-2<i>H</i>-chromen-4-yl 4-methoxybenzoate
Abou, Akoun; Djandé, Abdoulaye; Danger, Grégoire; Saba, Adama; Kakou-Yao, Rita; Acta Crystallographica Section E 68 (2012) o3438–o3439; doi:10.1107/S1600536812047666

data_2237102
_publ_section_title
;
 2-Oxo-2<i>H</i>-chromen-4-yl 4-methoxybenzoate
;
_journal_coeditor_code           ZS2245
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3438
_journal_page_last               o3439
_journal_paper_doi               10.1107/S1600536812047666
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H12 O5'
_chemical_formula_moiety         'C17 H12 O5'
_chemical_formula_sum            'C17 H12 O5'
_chemical_formula_weight         296.27
_chemical_melting_point_gt       421
_chemical_melting_point_lt       422
_chemical_name_common            '4-hydroxycoumarin 4-methoxybenzoate ester'
_chemical_name_systematic
;
2-Oxo-2<i>H</i>-chromen-4-yl 4-methoxybenzoate
;
_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                85.218(3)
_cell_angle_beta                 83.688(2)
_cell_angle_gamma                81.8930(10)
_cell_formula_units_Z            2
_cell_length_a                   4.3710(10)
_cell_length_b                   10.535(4)
_cell_length_c                   15.193(2)
_cell_measurement_reflns_used    5683
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.30
_cell_volume                     686.8(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), publCIF (Westrip, 2010)
and WinGX (Farrugia, 2012)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \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  0.055
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5683
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     200
_refine_ls_number_reflns         2731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0658
_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^)+(0.0324P)^2^+0.5861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                1540
_reflns_number_total             2731
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2245.cif
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_cod_database_fobs_code          2237102