2-(5-Chloro-1,3-benzothiazol-2-yl)-4-methoxyphenol
Yousuf, Sammer; Shah, Shazia; Ambreen, Nida; Khan, Khalid M.; Ahmad, Shakil; Acta Crystallographica Section E 68 (2012) o2877–; doi:10.1107/S1600536812037804

data_2236602
_publ_section_title
;
 2-(5-Chloro-1,3-benzothiazol-2-yl)-4-methoxyphenol
;
_journal_coeditor_code           RZ5002
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2877
_journal_paper_doi               10.1107/S1600536812037804
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H10 Cl N O2 S'
_chemical_formula_moiety         'C14 H10 Cl N O2 S'
_chemical_formula_sum            'C14 H10 Cl N O2 S'
_chemical_formula_weight         291.74
_chemical_name_systematic
;
2-(5-Chloro-1,3-benzothiazol-2-yl)-4-methoxyphenol
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4877(4)
_cell_length_b                   27.2166(15)
_cell_length_c                   6.1902(3)
_cell_measurement_reflns_used    3878
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.99
_cell_volume                     1261.50(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\w scan'
_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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7114
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.9465
_exptl_absorpt_correction_T_min  0.8435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Colorles
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.166
_refine_ls_abs_structure_details 'Flack (1983), 935 Friedel pairs'
_refine_ls_abs_structure_Flack   0.07(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2226
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0397P)^2^+0.1635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                2134
_reflns_number_total             2226
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5002.cif
_cod_data_source_block           I
_cod_database_code               2236602
_cod_database_fobs_code          2236602