2-Oxo-2<i>H</i>-chromen-7-yl 4-<i>tert</i>-butylbenzoate
Ouédraogo, Mohammad; Abou, Akoun; Djandé, Abdoulaye; Ouari, Olivier; Zoueu, T. Jérémie; Acta Crystallographica Section E 74 (2018) 530–534; doi:10.1107/S2056989018004188

data_2242429
_publ_section_title
;
 2-Oxo-2<i>H</i>-chromen-7-yl 4-<i>tert</i>-butylbenzoate
;
_journal_coeditor_code           SJ5549
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              530
_journal_page_last               534
_journal_paper_doi               10.1107/S2056989018004188
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C20 H18 O4'
_chemical_formula_moiety         'C20 H18 O4'
_chemical_formula_sum            'C20 H18 O4'
_chemical_formula_weight         322.34
_chemical_melting_point_gt       406
_chemical_melting_point_lt       408
_chemical_name_common            'Coumarin ester'
_chemical_name_systematic
;
2-Oxo-2<i>H</i>-chromen-7-yl 4-<i>tert</i>-butylbenzoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.627(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.684(2)
_cell_length_b                   6.5431(5)
_cell_length_c                   13.6688(14)
_cell_measurement_reflns_used    1499
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      63.4210
_cell_measurement_theta_min      4.7300
_cell_volume                     1667.7(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
PLATON (Spek,2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), publCIF (Westrip, 2010) and WinGX
(Farrugia,
2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>, 2015)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 5.3048
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at zero, Atlas S2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9647
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.722
_diffrn_reflns_theta_min         4.743
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.71393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .04
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0981P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.2015
_reflns_number_gt                1710
_reflns_number_total             3005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5549sup1.cif
_cod_data_source_block           I
_cod_database_code               2242429
_cod_database_fobs_code          2242429
_shelx_hkl_checksum              99285
_shelx_res_checksum              53801