Crystal structure and Hirshfeld surface analysis of (<i>Z</i>)-3-methyl-4-(thiophen-2-ylmethylidene)isoxazol-5(4<i>H</i>)-one
Laroum, Rima; Benouatas, Assia; Hamdouni, Noudjoud; Zemamouche, Wissame; Boudjada, Ali; Debache, Abdelmadjid; Acta Crystallographica Section E 77 (2021) 378–382; doi:10.1107/S2056989021002632

data_2243781
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>Z</i>)-3-methyl-4-(thiophen-2-ylmethylidene)isoxazol-5(4<i>H</i>)-one
;
_journal_coeditor_code           ZN2002
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              378
_journal_page_last               382
_journal_paper_doi               10.1107/S2056989021002632
_journal_volume                  77
_journal_year                    2021
_chemical_compound_source        'see text'
_chemical_formula_iupac          'C9 H7 N O2 S'
_chemical_formula_moiety         'C9 H7 N O2 S'
_chemical_formula_sum            'C9 H7 N O2 S'
_chemical_formula_weight         193.22
_chemical_name_systematic
;
(<i>Z</i>)-3-Methyl-4-(thiophen-2-ylmethylidene)isoxazol-5(4<i>H</i>)-one
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'from SHELXL-97'
_cell_angle_alpha                90
_cell_angle_beta                 110.3620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.4660(4)
_cell_length_b                   12.1614(5)
_cell_length_c                   14.7636(6)
_cell_measurement_reflns_used    6745
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      33.165
_cell_measurement_theta_min      2.229
_cell_volume                     1761.71(12)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      301(2)
_diffrn_detector_area_resol_mean 8.02
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Agilent Technologies Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.043
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            72470
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.166
_diffrn_reflns_theta_min         2.229
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.75823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013))
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     235
_refine_ls_number_reflns         6743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1035P)^2^+1.1548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2391
_reflns_number_gt                4110
_reflns_number_total             6743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2002sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243781
_cod_database_fobs_code          2243781