2-Oxo-2<i>H</i>-chromen-4-yl 4-<i>tert</i>-butylbenzoate
Abou, Akoun; Sessouma, Bintou; Djandé, Abdoulaye; Saba, Adama; Kakou-Yao, Rita; Acta Crystallographica Section E 68 (2012) o537–o538; doi:10.1107/S160053681200298X

data_2233365
_publ_section_title
;
 2-Oxo-2<i>H</i>-chromen-4-yl 4-<i>tert</i>-butylbenzoate
;
_journal_coeditor_code           BH2408
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o537
_journal_page_last               o538
_journal_paper_doi               10.1107/S160053681200298X
_journal_volume                  68
_journal_year                    2012
_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       381
_chemical_melting_point_lt       383
_chemical_name_systematic
;
2-Oxo-2<i>H</i>-chromen-4-yl 4-<i>tert</i>-butylbenzoate
;
_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           SHELXL97
_cell_angle_alpha                98.4810(10)
_cell_angle_beta                 93.6550(10)
_cell_angle_gamma                102.359(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4319(2)
_cell_length_b                   9.3498(3)
_cell_length_c                   14.5505(5)
_cell_measurement_reflns_used    11164
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.84
_cell_volume                     841.27(5)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), publCIF (Westrip, 2010) and WinGX
(Farrugia, 1999)
;
_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 0.981
_diffrn_measured_fraction_theta_max 0.937
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11164
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    108
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4198
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0589P)^2^+0.1855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                2926
_reflns_number_total             4198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2408.cif
_cod_data_source_block           I
_cod_database_code               2233365
_cod_database_fobs_code          2233365