Crystal structure of (<i>E</i>)-2-{[(6-methoxy-1,3-benzothiazol-2-yl)imino]methyl}phenol
Hijji, Yousef; Barare, Belygona; Wairia, Gilbert; Butcher, Ray J.; Wikaira, Jan; Acta Crystallographica Section E 71 (2015) 385–387; doi:10.1107/S2056989015005228

data_2240521
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-2-{[(6-methoxy-1,3-benzothiazol-2-yl)imino]methyl}phenol
;
_journal_coeditor_code           HG5435
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              385
_journal_page_last               387
_journal_paper_doi               10.1107/S2056989015005228
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H12 N2 O2 S'
_chemical_formula_moiety         'C15 H12 N2 O2 S'
_chemical_formula_sum            'C15 H12 N2 O2 S'
_chemical_formula_weight         284.33
_chemical_name_systematic
;
(<i>E</i>)-2-{[(6-Methoxy-1,3-benzothiazol-2-yl)imino]methyl}phenol
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.623(2)
_cell_length_b                   3.8172(2)
_cell_length_c                   18.6525(8)
_cell_measurement_reflns_used    2917
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.0490
_cell_measurement_theta_min      4.7350
_cell_volume                     2536.4(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus et al., 2007)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.3250
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6990
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         76.218
_diffrn_reflns_theta_min         3.431
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            yellow--orange
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description
;
needle
;
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.740
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.65(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         3895
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0726
_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^)+(0.0845P)^2^+6.6687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                3677
_reflns_number_total             3895
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5435sup1.cif
_cod_data_source_block           I
_cod_database_code               2240521
_cod_database_fobs_code          2240521
_shelx_hkl_checksum              68187
_shelx_res_checksum              58009
_shelxl_version_number           .2013