Crystal structure of ethyl 2-(2-(2-(4-chlorophenyl)-3-methylbutanamido)thiazol-4-yl)acetate, C18H21ClN2O3S
Wang, Zong-Cheng; Zhao, Jin-Hao; Cheng, Jing-Li; Jiang, Hong-Yu; Liu, Xiao-Wen; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 9–11; doi:10.1515/ncrs-2014-9011

data_8106770
_publ_section_title
;
 Crystal structure of ethyl
 2-(2-(2-(4-chlorophenyl)-3-methylbutanamido)thiazol-4-yl)acetate,
 C18H21ClN2O3S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              9
_journal_page_last               11
_journal_paper_doi               10.1515/ncrs-2014-9011
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C18 H21 Cl N2 O3 S'
_chemical_formula_sum            'C18 H21 Cl N2 O3 S'
_chemical_formula_weight         380.88
_chemical_name_systematic
;
ethyl 2-(2-(2-(4-chlorophenyl)-3-methylbutanamido)thiazol-4-yl)acetate
;
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.572(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   12.582(4)
_cell_length_b                   14.790(5)
_cell_length_c                   21.406(8)
_cell_measurement_reflns_used    19094
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     3979(2)
_computing_cell_refinement       'CrysAlis PRO '
_computing_data_collection       'CrysAlis PRO '
_computing_data_reduction        'CrystalStructure '
_computing_molecular_graphics    'Ortep3 for windows '
_computing_publication_material  'WinGX '
_computing_structure_refinement  'SHELXL-97 '
_computing_structure_solution    'SHELXS-97 '
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36808
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.52 
Numerical absorption correction based on gaussian integration 
over a multifaceted crystal model.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1600.00
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8966
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0003Fo^2^ + 0.5700\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                3675
_reflns_number_total             8966
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            suppl_ncrs-2014-9011_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               8106770