<i>N</i>-(Benzothiazol-2-yl)butyramide
Saeed, Sohail; Bhatti, Moazzam Hussain; Jones, Peter G.; Acta Crystallographica Section E 64 (2008) o1486–; doi:10.1107/S1600536808020667

data_2219065
_publ_section_title
;
 <i>N</i>-(Benzothiazol-2-yl)butyramide
;
_journal_coeditor_code           IM2075
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1486
_journal_paper_doi               10.1107/S1600536808020667
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C11 H12 N2 O S'
_chemical_formula_moiety         'C11 H12 N2 O S'
_chemical_formula_sum            'C11 H12 N2 O S'
_chemical_formula_weight         220.29
_chemical_name_systematic
;
<i>N</i>-(Benzothiazol-2-yl)butyramide
;
_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           SHELXL-97
_cell_angle_alpha                92.618(7)
_cell_angle_beta                 90.607(6)
_cell_angle_gamma                107.185(8)
_cell_formula_units_Z            2
_cell_length_a                   5.2916(4)
_cell_length_b                   7.4462(8)
_cell_length_c                   13.5650(10)
_cell_measurement_reflns_used    4460
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7143
_cell_measurement_theta_min      2.8596
_cell_volume                     509.93(8)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1057
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8577
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                2172
_reflns_number_total             2728
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2075.cif
_cod_data_source_block           I
_cod_original_cell_volume        509.92(8)
_cod_database_code               2219065
_cod_database_fobs_code          2219065