1-Prop-2-ynyl-1<i>H</i>-benzimidazol-2-amine
Agarwal, Alka; Singh, Manavendra K.; Awasthi, Satish K.; Acta Crystallographica Section E 67 (2011) o3213–o3214; doi:10.1107/S1600536811042772

data_2233038
_publ_section_title
;
 1-Prop-2-ynyl-1<i>H</i>-benzimidazol-2-amine
;
_journal_coeditor_code           ZJ2027
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3213
_journal_page_last               o3214
_journal_paper_doi               10.1107/S1600536811042772
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H9 N3'
_chemical_formula_moiety         'C10 H9 N3'
_chemical_formula_sum            'C10 H9 N3'
_chemical_formula_weight         171.20
_chemical_name_systematic
;
1-Prop-2-ynyl-1<i>H</i>-benzimidazol-2-amine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.755(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.385(2)
_cell_length_b                   12.1433(12)
_cell_length_c                   9.4653(10)
_cell_measurement_reflns_used    2285
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1769
_cell_measurement_theta_min      3.3043
_cell_volume                     1759.4(3)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9853
_diffrn_reflns_theta_full        32.47
_diffrn_reflns_theta_max         32.47
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            'clear White'
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             720.0
_exptl_crystal_size_max          .39
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         3178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+0.6780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                2505
_reflns_number_total             3178
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zj2027.cif
_cod_data_source_block           I
_cod_original_cell_volume        1759.5(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C10 H9 N3 '
_cod_database_code               2233038
_cod_database_fobs_code          2233038