2-(3<i>H</i>-1,3-Benzothiazol-2-ylidene)propanedial
Ennajih, Hamid; Bouhfid, Rachid; Massip, Stephane; Leger, Jean Michel; Essassi, El Mokhtar; Acta Crystallographica Section E 67 (2011) o2260–; doi:10.1107/S1600536811030248

data_2231531
_publ_section_title
;
 2-(3<i>H</i>-1,3-Benzothiazol-2-ylidene)propanedial
;
_journal_coeditor_code           HG5064
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2260
_journal_paper_doi               10.1107/S1600536811030248
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H7 N O2 S'
_chemical_formula_moiety         'C10 H7 N O2 S'
_chemical_formula_sum            'C10 H7 N O2 S'
_chemical_formula_weight         205.23
_chemical_name_systematic
;
2-(3<i>H</i>-1,3-Benzothiazol-2-ylidene)propanedial
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 100.098(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3927(10)
_cell_length_b                   5.0972(8)
_cell_length_c                   20.739(2)
_cell_measurement_reflns_used    1475
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.86
_cell_measurement_theta_min      7.46
_cell_volume                     873.46(19)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics
'PLATON (van der Sluis & Spek, 1990; Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10660
_diffrn_reflns_theta_full        71.86
_diffrn_reflns_theta_max         71.86
_diffrn_reflns_theta_min         7.46
_exptl_absorpt_coefficient_mu    3.048
_exptl_absorpt_correction_T_max  0.9416
_exptl_absorpt_correction_T_min  0.7112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0666
_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^)+(0.0980P)^2^+1.5030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1645
_reflns_number_gt                1475
_reflns_number_total             1569
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5064.cif
_cod_data_source_block           I
_cod_original_cell_volume        873.4(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231531
_cod_database_fobs_code          2231531