Crystal structure and Hirshfeld surface analysis of <i>N</i>-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-1-phenyl-<i>N</i>-(prop-2-en-1-yl)methanesulfonamide
Khrustalev, Victor N.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Kolesnik, Irina A.; Potkin, Vladimir I.; Mlowe, Sixberth; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022005035

data_2244095
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 <i>N</i>-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-1-phenyl-<i>N</i>-(prop-2-en-1-yl)methanesulfonamide
;
_journal_coeditor_code           JY2020
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022005035
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C21 H22 N2 O3 S'
_chemical_formula_moiety         'C21 H22 N2 O3 S'
_chemical_formula_sum            'C21 H22 N2 O3 S'
_chemical_formula_weight         382.46
_chemical_name_systematic
<i>N</i>-{[5-(4-Methylphenyl)-1,2-oxazol-3-yl]methyl}-1-phenyl-<i>N</i>-(prop-2-en-1-yl)methanesulfonamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.5260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.79790(10)
_cell_length_b                   10.2238(10)
_cell_length_c                   17.7316(2)
_cell_measurement_reflns_used    18074
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.2
_cell_measurement_theta_min      5.0
_cell_volume                     1924.55(19)
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2021)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'PLATON (Spek, 2020)'
_computing_structure_refinement  'SHELXL2018 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21251
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.602
_diffrn_reflns_theta_min         5.015
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.576
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.0023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2015b)'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3572
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0451
_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^)+(0.1004P)^2^+0.3109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                3542
_reflns_number_total             3572
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2020sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I a'
_cod_database_code               2244095
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.798
_shelx_hkl_checksum              90011
_shelx_res_checksum              55417
_cod_database_fobs_code 2244095