1-(6-Chloro-1,3-benzothiazol-2-yl)-2-[1-(4-methoxyphenyl)ethylidene]hydrazine
Fun, Hoong-Kun; Quah, Ching Kheng; Sarojini, B. K.; Mohan, B. J.; Narayana, B.; Acta Crystallographica Section E 68 (2012) o2682–; doi:10.1107/S1600536812032606

data_2236152
_publ_section_title
;
 1-(6-Chloro-1,3-benzothiazol-2-yl)-2-[1-(4-methoxyphenyl)ethylidene]hydrazine
;
_journal_coeditor_code           CV5320
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2682
_journal_paper_doi               10.1107/S1600536812032606
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H14 Cl N3 O S'
_chemical_formula_moiety         'C16 H14 Cl N3 O S'
_chemical_formula_sum            'C16 H14 Cl N3 O S'
_chemical_formula_weight         331.81
_chemical_name_systematic
;
1-(6-Chloro-1,3-benzothiazol-2-yl)-2-[1-(4-methoxyphenyl)ethylidene]hydrazine
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                87.9990(10)
_cell_angle_beta                 78.0910(10)
_cell_angle_gamma                79.4610(10)
_cell_formula_units_Z            4
_cell_length_a                   8.52940(10)
_cell_length_b                   9.30970(10)
_cell_length_c                   19.8115(3)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.94
_cell_measurement_theta_min      2.23
_cell_volume                     1513.32(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31608
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.9081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0280P)^2^+1.1210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                5393
_reflns_number_total             6907
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5320.cif
_cod_data_source_block           I
_cod_database_code               2236152
_cod_database_fobs_code          2236152