2-Amino-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Ziaulla, Mohamed; Banu, Afshan; Begum, Noor Shahina; Panchamukhi, Shridhar I.; Khazi, I. M.; Acta Crystallographica Section E 66 (2010) o2616–o2617; doi:10.1107/S160053681003730X

data_2227920
_publ_section_title
;
 2-Amino-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
;
_journal_coeditor_code           PV2326
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2616
_journal_page_last               o2617
_journal_paper_doi               10.1107/S160053681003730X
_journal_volume                  66
_journal_year                    2010
_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_name_systematic
;
2-Amino-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.1510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2986(3)
_cell_length_b                   8.7555(3)
_cell_length_c                   14.7307(6)
_cell_measurement_reflns_used    2058
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.71
_cell_volume                     938.86(6)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and CAMERON (Watkin <i>et al.</i>,
1996)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6202
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.9474
_exptl_absorpt_correction_T_min  0.9418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0675P)^2^+0.4470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                1671
_reflns_number_total             2058
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2326.cif
_cod_data_source_block           I
_cod_original_cell_volume        938.87(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227920
_cod_database_fobs_code          2227920