5-Chloro-2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
Yousuf, Sammer; Shah, Shazia; Ambreen, Nida; Khan, Khalid M.; Ahmad, Shakil; Acta Crystallographica Section E 68 (2012) o3057–; doi:10.1107/S1600536812039372

data_2236604
_publ_section_title
;
 5-Chloro-2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
;
_journal_coeditor_code           RZ5005
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3057
_journal_paper_doi               10.1107/S1600536812039372
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H14 Cl N O3 S'
_chemical_formula_moiety         'C16 H14 Cl N O3 S'
_chemical_formula_sum            'C16 H14 Cl N O3 S'
_chemical_formula_weight         335.79
_chemical_name_systematic
;
5-Chloro-2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
;
_space_group_IT_number           1
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                96.263(3)
_cell_angle_beta                 91.380(3)
_cell_angle_gamma                97.228(3)
_cell_formula_units_Z            1
_cell_length_a                   4.0656(6)
_cell_length_b                   7.7855(11)
_cell_length_c                   12.2420(17)
_cell_measurement_reflns_used    2110
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.67
_cell_volume                     381.84(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995) and PLATON
(Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4277
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.8198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             174
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.157
_refine_ls_abs_structure_details 'Flack (1983), with 1402 Friedel pairs'
_refine_ls_abs_structure_Flack   0.12(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2816
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0384P)^2^+0.0343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                2621
_reflns_number_total             2816
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5005.cif
_cod_data_source_block           I
_cod_database_code               2236604
_cod_database_fobs_code          2236604