2-Oxo-2H-chromen-4-yl 3,3-dimethylbutanoate
Bationo, Valentin; Ziki, Eric; Sombié, Charles Bavouma; Semdé, Rasmané; Djandé, Abdoulaye; IUCrData 9 (2024) x240494–; doi:10.1107/S2414314624004942

data_1571764
_publ_section_title
;
 2-Oxo-2H-chromen-4-yl 3,3-dimethylbutanoate
;
_journal_coeditor_code           HB4474
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x240494
_journal_paper_doi               10.1107/S2414314624004942
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C15 H16 O4'
_chemical_formula_moiety         'C15 H16 O4'
_chemical_formula_sum            'C15 H16 O4'
_chemical_formula_weight         260.28
_chemical_melting_point          430
_chemical_name_systematic
;
2-Oxo-2<i>H</i>-chromen-4-yl 3,3-dimethylbutanoate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6769(3)
_cell_length_b                   17.9611(5)
_cell_length_c                   7.0266(2)
_cell_measurement_reflns_used    6044
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      72.4
_cell_measurement_theta_min      4.8
_cell_volume                     1347.48(7)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Ortep-3 fro Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2013</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2015</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9694
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.359
_diffrn_reflns_theta_min         4.818
_diffrn_source
'micro-focus sealed X-ray tube; SuperNova (Cu) X-ray Source'
_diffrn_standards_interval_time  25
_diffrn_standards_number         2249
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       Prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.109
_refine_diff_density_min         -0.129
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2249
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0490P)^2^+0.0768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                2133
_reflns_number_total             2249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4474.cif
_cod_data_source_block           I
_cod_database_code               1571764
_shelx_estimated_absorpt_t_min   0.792
_shelx_estimated_absorpt_t_max   0.887
_shelx_hkl_checksum              41149
_shelx_res_checksum              77023
_shelxl_version_number           .2013