4-(Piperidin-1-yl)-4<i>H</i>-benzo[<i>b</i>]tetrazolo[1,5-<i>d</i>][1,4]diazepin-5(6<i>H</i>)-one
Nichol, Gary S.; Xu, Zhigang; Kaiser, Christine E.; Hulme, Christopher; Acta Crystallographica Section E 67 (2011) o23–o24; doi:10.1107/S1600536810049950

data_2228793
_publ_section_title
;
 4-(Piperidin-1-yl)-4<i>H</i>-benzo[<i>b</i>]tetrazolo[1,5-<i>d</i>][1,4]diazepin-5(6<i>H</i>)-one
;
_journal_coeditor_code           KJ2167
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o23
_journal_page_last               o24
_journal_paper_doi               10.1107/S1600536810049950
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H16 N6 O'
_chemical_formula_moiety         'C14 H16 N6 O'
_chemical_formula_sum            'C14 H16 N6 O'
_chemical_formula_weight         284.33
_chemical_name_systematic
;
4-(Piperidin-1-yl)-4<i>H</i>-benzo[<i>b</i>]tetrazolo[1,5-
<i>d</i>][1,4]diazepin-5(6<i>H</i>)-one
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.549(2)
_cell_angle_beta                 99.490(2)
_cell_angle_gamma                106.623(2)
_cell_formula_units_Z            4
_cell_length_a                   8.8210(7)
_cell_length_b                   13.1802(10)
_cell_length_c                   13.4476(11)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.54
_cell_measurement_theta_min      2.49
_cell_volume                     1392.99(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and
<i>Mercury</i> (Macrae <i>et al.</i> 2008)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube with Miracol optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51078
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_correction_T_min  0.9648
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         12177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0711P)^2^+0.1991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                9733
_reflns_number_total             12177
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2167.cif
_cod_data_source_block           I
_cod_database_code               2228793
_cod_database_fobs_code          2228793