Synthesis, structure and Hirshfeld surface analysis of 2-oxo-2<i>H</i>-chromen-4-yl penta-noate.
Bationo, Valentin; Kambo, Konan René; Sombié, Charles Bavouma; Semdé, Rasmané; Francotte, Pierre; Djandé, Abdoulaye; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 767–770; doi:10.1107/S205698902400584X

data_2023175
_publ_section_title
;
 Synthesis, structure and Hirshfeld surface analysis of
 2-oxo-2<i>H</i>-chromen-4-yl penta-noate.
;
_journal_coeditor_code           OX2005
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              767
_journal_page_last               770
_journal_paper_doi               10.1107/S205698902400584X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C14 H14 O4'
_chemical_formula_moiety         'C14 H14 O4'
_chemical_formula_sum            'C14 H14 O4'
_chemical_formula_weight         246.25
_chemical_name_systematic
;
2-Oxo-2<i>H</i>-chromen-4-yl pentanoate
;
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.9517(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.57455(13)
_cell_length_b                   9.29660(17)
_cell_length_c                   14.5761(2)
_cell_measurement_reflns_used    5988
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      72.2840
_cell_measurement_theta_min      6.1740
_cell_volume                     1273.80(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020), ORTEP-III Burnett & Johnson, 1996)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015b18)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 5.3045
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Atlas 2'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13663
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.418
_diffrn_reflns_theta_min         4.704
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0899P)^2^+0.3573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                2107
_reflns_number_total             2492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ox2005.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023175.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023175
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.872
_shelx_hkl_checksum              75609
_shelx_res_checksum              72228
_shelxl_version_number           .2013