Synthesis, structure and Hirshfeld surface analysis of 2-oxo-2<i>H</i>-chromen-6-yl 4-<i>tert</i>-butyl-benzoate: work carried out as part of the AFRAMED project.
Kenfack Tsobnang, Patrice; Ziki, Eric; Siaka, Soso; Yoda, Jules; Kamal, Seham; Bouraima, Adam; Djifa Hounsi, Ayi; Wenger, Emmanuel; Bendeif, El-Eulmi; Lecomte, Claude; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 106–109; doi:10.1107/S2056989023011052

data_2023003
_publ_section_title
;
 Synthesis, structure and Hirshfeld surface analysis of
 2-oxo-2<i>H</i>-chromen-6-yl 4-<i>tert</i>-butyl-benzoate: work carried
 out as part of the AFRAMED project.
;
_journal_coeditor_code           HB8087
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              106
_journal_page_last               109
_journal_paper_doi               10.1107/S2056989023011052
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C20 H18 O4'
_chemical_formula_moiety         'C20 H18 O4'
_chemical_formula_sum            'C20 H18 O4'
_chemical_formula_weight         322.34
_chemical_name_systematic
;
2-Oxo-2<i>H</i>-chromen-6-yl 4-<i>tert</i>-butylbenzoate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 98.915(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.908(4)
_cell_length_b                   6.8473(6)
_cell_length_c                   13.2661(11)
_cell_measurement_reflns_used    4940
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.580
_cell_measurement_theta_min      2.297
_cell_volume                     3222.4(5)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012)
;
_computing_publication_material
;
PublCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            60054
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.580
_diffrn_reflns_theta_min         2.297
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.078
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_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0582P)^2^+0.7544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                3518
_reflns_number_total             4940
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8087sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023003.cif.'
_cod_original_cell_volume        3222.3(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2023003
_cod_database_fobs_code          2023003
_shelx_hkl_checksum              38210
_shelx_res_checksum              17334