2-Oxo-2H-chromen-7-yl 3-methylbutanoate
Abou, Akoun; Bazié, Hypolite; Akonan, Ludovic; Djandé, Abdoulaye; Francotte, Pierre; IUCrData 10 (2025) x250161–; doi:10.1107/S2414314625001610

data_1574036
_publ_section_title
;
 2-Oxo-2H-chromen-7-yl 3-methylbutanoate
;
_journal_coeditor_code           BH4093
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x250161
_journal_paper_doi               10.1107/S2414314625001610
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          'C14 H14 O4'
_chemical_formula_moiety         'C14 H14 O4'
_chemical_formula_sum            'C14 H14 O4'
_chemical_formula_weight         246.25
_chemical_melting_point_gt       341
_chemical_melting_point_lt       343
_chemical_name_common            'Coumarin ester'
_chemical_name_systematic
;
2-Oxo-2<i>H</i>-chromen-7-yl 3-methylbutanoate
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 117.426(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.370(3)
_cell_length_b                   5.4488(10)
_cell_length_c                   16.339(3)
_cell_measurement_reflns_used    3741
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      61.398
_cell_measurement_theta_min      5.002
_cell_volume                     1214.6(4)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020) and WinGX (Farrugia, 2012)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b), publCIF (Westrip, 2010)
and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 5.3048
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41227
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.699
_diffrn_reflns_theta_min         2.501
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.441
_exptl_crystal_size_min          0.164
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         41227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0659
_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^)+(0.1174P)^2^+0.7176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.2025
_reflns_number_gt                2799
_reflns_number_total             3741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4093.cif
_cod_data_source_block           I
_cod_original_cell_volume        1214.5(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574036
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.976
_shelx_hkl_checksum              39808
_shelx_res_checksum              3633