Ethyl 4-[(4-chlorophenoxy)methyl]-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
Deng, Zhi-Rong; Wang, Shu-Qing; Dong, Wei-Li; Wang, Run-Ling; Acta Crystallographica Section E 67 (2011) o3433–; doi:10.1107/S1600536811049774

data_2232733
_publ_section_title
;
 Ethyl
 4-[(4-chlorophenoxy)methyl]-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
;
_journal_coeditor_code           HB6513
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3433
_journal_paper_doi               10.1107/S1600536811049774
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H15 Cl N2 O5 S'
_chemical_formula_moiety         'C19 H15 Cl N2 O5 S'
_chemical_formula_sum            'C19 H15 Cl N2 O5 S'
_chemical_formula_weight         418.84
_chemical_name_systematic
;
Ethyl 4-[(4-chlorophenoxy)methyl]-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
;
_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
_cell_angle_alpha                95.414(8)
_cell_angle_beta                 93.595(13)
_cell_angle_gamma                95.536(9)
_cell_formula_units_Z            4
_cell_length_a                   7.658(2)
_cell_length_b                   7.736(2)
_cell_length_c                   31.462(9)
_cell_measurement_reflns_used    5373
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     1842.1(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn724+ CCD'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16159
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_correction_T_min  0.9322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
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_exptl_crystal_size_mid          0.18
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_refine_diff_density_max         0.695
_refine_diff_density_min         -0.538
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                4821
_reflns_number_total             6636
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6513.cif
_cod_data_source_block           I
_cod_original_cell_volume        1841.9(9)
_cod_database_code               2232733
_cod_database_fobs_code          2232733