1-Benzoyl-3-[3-cyano-8-methyl-4-(1-methyl-1<i>H</i>-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]thiourea
Asiri, Abdullah M.; Faidallah, Hassan M.; Al-Youbi, Abdulrahman O.; Alamry, Khalid A.; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) o2430–; doi:10.1107/S1600536811033046

data_2231430
_publ_section_title
;
 1-Benzoyl-3-[3-cyano-8-methyl-4-(1-methyl-1<i>H</i>-pyrrol-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]thiourea
;
_journal_coeditor_code           BT5613
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2430
_journal_paper_doi               10.1107/S1600536811033046
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H23 N5 O S'
_chemical_formula_moiety         'C24 H23 N5 O S'
_chemical_formula_sum            'C24 H23 N5 O S'
_chemical_formula_weight         429.53
_chemical_name_systematic
;
1-Benzoyl-3-[3-cyano-8-methyl-4-(1-methyl-1<i>H</i>-pyrrol-2-yl)-
5,6,7,8-tetrahydroquinolin-2-yl]thiourea
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.245(4)
_cell_angle_beta                 84.263(3)
_cell_angle_gamma                63.671(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7072(4)
_cell_length_b                   10.4928(5)
_cell_length_c                   11.8828(5)
_cell_measurement_reflns_used    4274
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.16
_cell_measurement_theta_min      3.75
_cell_volume                     1073.76(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7386
_diffrn_reflns_theta_full        74.33
_diffrn_reflns_theta_max         74.33
_diffrn_reflns_theta_min         3.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            brown--orange
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4218
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0825P)^2^+0.7756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                3897
_reflns_number_total             4218
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5613.cif
_cod_data_source_block           I
_cod_original_cell_volume        1073.76(8)
_cod_database_code               2231430
_cod_database_fobs_code          2231430