Crystal structure and Hirshfeld surface analysis of 3-cyano-4-hydroxy-2-(4-methylphenyl)-6-oxo-<i>N</i>-phenyl-4-(thiophen-2-yl)cyclohexane-1-carboxamide 0.04-hydrate
Naghiyev, Farid N.; Khrustalev, Victor N.; Akkurt, Mehmet; Huseynov, Elnur Z.; Khalilov, Ali N.; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G.; Acta Crystallographica Section E 77 (2021) 366–371; doi:10.1107/S2056989021002449

data_2243778
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 3-cyano-4-hydroxy-2-(4-methylphenyl)-6-oxo-<i>N</i>-phenyl-4-(thiophen-2-yl)cyclohexane-1-carboxamide
 0.04-hydrate
;
_journal_coeditor_code           JQ2005
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              366
_journal_page_last               371
_journal_paper_doi               10.1107/S2056989021002449
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C25 H22 N2 O3 S, 0.04H2 O'
_chemical_formula_moiety         'C25 H22 N2 O3 S, 0.04(H2 O)'
_chemical_formula_sum            'C100 H88.32 N8 O12.16 S4'
_chemical_formula_weight         1724.87
_chemical_name_systematic
'3-Cyano-4-hydroxy-2-(4-methylphenyl)-6-oxo-<i>N</i>-phenyl-4-(thiophen-2-yl)cyclohexane-1-carboxamide 0.04-hydrate'
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   12.049(2)
_cell_length_b                   20.223(4)
_cell_length_c                   9.1743(18)
_cell_measurement_reflns_used    6355
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.48
_cell_volume                     2195.1(7)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-III CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            40890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.014
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       needle
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4492
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0340P)^2^+1.3559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                3208
_reflns_number_total             4492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jq2005sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2195.0(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243778
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              36019
_shelx_res_checksum              10973
_cod_database_fobs_code 2243778