Crystal structures of ethyl {2-[4-(4-isopropylphenyl)thiazol-2-yl]phenyl}carbamate and ethyl {2-[4-(3-nitrophenyl)thiazol-2-yl]phenyl}carbamate
Sukhonosova, Elena V.; Sokov, Sergey A.; Ostapenko, Gennady I.; Bunev, Alexander S.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Khrustalev, Victor N.; Acta Crystallographica Section E 72 (2016) 1321–1325; doi:10.1107/S2056989016013104

data_2241820
_publ_section_title
;
 Crystal structures of ethyl
 {2-[4-(4-isopropylphenyl)thiazol-2-yl]phenyl}carbamate and ethyl
 {2-[4-(3-nitrophenyl)thiazol-2-yl]phenyl}carbamate
;
_journal_coeditor_code           HB7607
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1321
_journal_page_last               1325
_journal_paper_doi               10.1107/S2056989016013104
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C21 H22 N2 O2 S'
_chemical_formula_moiety         'C21 H22 N2 O2 S'
_chemical_formula_sum            'C21 H22 N2 O2 S'
_chemical_formula_weight         366.47
_chemical_name_systematic
;
Ethyl {2-[4-(4-isopropylphenyl)thiazol-2-yl]phenyl}carbamate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4534(11)
_cell_length_b                   17.203(3)
_cell_length_c                   20.060(4)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      3.5
_cell_volume                     1881.9(6)
_computing_cell_refinement
;
<i>iMosflm</i> (Battye <i>et al.</i>, 2011)
;
_computing_data_collection
;
<i>Automar</i> (MarXperts, 2015)
;
_computing_data_reduction
;
<i>iMosflm</i> (Battye <i>et al.</i>, 2011)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'MAR CCD'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96990
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13728
_diffrn_reflns_theta_full        35.587
_diffrn_reflns_theta_max         38.447
_diffrn_reflns_theta_min         3.517
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALA; Evans, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.388
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 997 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       0.0210(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0524
_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^)+(0.004P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                3052
_reflns_number_total             3971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7607sup1.cif
_cod_data_source_block           I
_cod_database_code               2241820
_cod_database_fobs_code          2241820
_shelx_estimated_absorpt_t_min   0.912
_shelx_estimated_absorpt_t_max   0.955
_shelx_hkl_checksum              41948
_shelx_res_checksum              20709
_shelxl_version_number           2014/6