<i>N</i>-(1,3-Benzothiazol-2-yl)acetamide
Nayak, Prakash S.; Narayana, B.; Jasinski, Jerry P.; Yathirajan, H. S.; Kaur, Manpreet; Acta Crystallographica Section E 69 (2013) o1622–; doi:10.1107/S160053681302730X

data_2238729
_publ_section_title
;
 <i>N</i>-(1,3-Benzothiazol-2-yl)acetamide
;
_journal_coeditor_code           HB7144
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1622
_journal_paper_doi               10.1107/S160053681302730X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C9 H8 N2 O S'
_chemical_formula_moiety         'C9 H8 N2 O S'
_chemical_formula_sum            'C9 H8 N2 O S'
_chemical_formula_weight         192.24
_chemical_melting_point          453
_chemical_name_common
;
<i>N</i>-(1,3-Benzothiazol-2-yl)acetamide
;
_chemical_name_systematic
;
<i>N</i>-(1,3-Benzothiazol-2-yl)acetamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.408(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.1852(4)
_cell_length_b                   7.4037(4)
_cell_length_c                   20.9189(8)
_cell_measurement_reflns_used    5326
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.6988
_cell_measurement_theta_min      3.2961
_cell_volume                     1727.21(13)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.773
_diffrn_reflns_theta_min         3.303
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro and CrysAlisRed, Agilent (2012).
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         5918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.4973P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                4622
_reflns_number_total             5918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7144.cif
_cod_data_source_block           I
_cod_database_code               2238729
_shelxl_version_number           .000002012