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_2241821
_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          'C18 H15 N3 O4 S'
_chemical_formula_moiety         'C18 H15 N3 O4 S'
_chemical_formula_sum            'C18 H15 N3 O4 S'
_chemical_formula_weight         369.39
_chemical_name_systematic
;
Ethyl {2-[4-(3-nitrophenyl)thiazol-2-yl]phenyl}carbamate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 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                   23.840(5)
_cell_length_b                   9.7401(19)
_cell_length_c                   7.1403(14)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.0
_cell_measurement_theta_min      3.7
_cell_volume                     1658.0(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 0.987
_diffrn_measured_fraction_theta_max 0.965
_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  0.0725
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13537
_diffrn_reflns_theta_full        35.587
_diffrn_reflns_theta_max         38.472
_diffrn_reflns_theta_min         3.686
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALA; Evans, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.330
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1290 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.39(2)
_refine_ls_extinction_coef       0.010(2)
_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   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3464
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0408P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                3127
_reflns_number_total             3464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7607sup1.cif
_cod_data_source_block           II
_cod_database_code               2241821
_cod_database_fobs_code          2241821
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              27836
_shelx_res_checksum              89307
_shelxl_version_number           2014/6