2-(4-Chlorophenyl)-3-methyl-<i>N</i>-(5-methylthiazol-2-yl)butanamide
Cheng, Jing-Li; Zhao, Jin-Hao; Zhu, Guo-Nian; Lin, Fu-Cheng; Acta Crystallographica Section E 65 (2009) o184–; doi:10.1107/S1600536808043031

data_2220558
_publ_section_title
;
 2-(4-Chlorophenyl)-3-methyl-<i>N</i>-(5-methylthiazol-2-yl)butanamide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o184
_journal_paper_doi               10.1107/S1600536808043031
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H17 Cl N2 O S'
_chemical_formula_moiety         'C15 H17 Cl N2 O S'
_chemical_formula_sum            'C15 H17 Cl N2 O S'
_chemical_formula_weight         308.83
_chemical_name_systematic
;
2-(4-Chlorophenyl)-3-methyl-<i>N</i>-(5-methylthiazol-2-yl)butanamide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.9482(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   14.9649(6)
_cell_length_b                   17.6062(7)
_cell_length_c                   12.5606(5)
_cell_measurement_reflns_used    10539
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.3
_cell_volume                     3259.6(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15655
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>ABSCOR</i>; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296.00
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       0.0028(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3708
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.121P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1720
_reflns_number_gt                2559
_reflns_number_total             3708
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is2368.cif
_cod_data_source_block           I
_cod_database_code               2220558
_cod_database_fobs_code          2220558