3-Oxo-5-(piperidin-1-yl)-2,3-dihydro-1<i>H</i>-pyrazole-4-carbonitrile
Al-Adiwish, Wedad M.; Yaacob, W. A.; Adan, D.; Mohamed Tahir, Mohamed Ibrahim; Kassim, Mohammad B.; Acta Crystallographica Section E 67 (2011) o3318–; doi:10.1107/S1600536811047714

data_2232697
_publ_section_title
;
 3-Oxo-5-(piperidin-1-yl)-2,3-dihydro-1<i>H</i>-pyrazole-4-carbonitrile
;
_journal_coeditor_code           HB6450
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3318
_journal_paper_doi               10.1107/S1600536811047714
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C9 H12 N4 O'
_chemical_formula_moiety         'C9 H12 N4 O'
_chemical_formula_sum            'C9 H12 N4 O'
_chemical_formula_weight         192.23
_chemical_melting_point          527
_chemical_name_systematic
;
3-Oxo-5-(piperidin-1-yl)-2,3-dihydro-1<i>H</i>-pyrazole-4-carbonitrile
;
_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                89.280(6)
_cell_angle_beta                 75.934(7)
_cell_angle_gamma                71.906(6)
_cell_formula_units_Z            2
_cell_length_a                   7.2667(5)
_cell_length_b                   7.9624(5)
_cell_length_c                   8.8306(8)
_cell_measurement_reflns_used    3129
_cell_measurement_temperature    150
_cell_measurement_theta_max      71
_cell_measurement_theta_min      5
_cell_volume                     470.01(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_data_collection
'<i>Gemini User Manual</i> (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PARST (Nardelli, 1995), PLATON (Spek,
2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0130
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5083
_diffrn_reflns_theta_full        70.94
_diffrn_reflns_theta_max         70.88
_diffrn_reflns_theta_min         5.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.9064
_exptl_absorpt_correction_T_min  0.8486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.606
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0971P)^2^+0.2641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                1627
_reflns_number_total             1803
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hb6450.cif
_cod_data_source_block           I
_cod_original_cell_volume        470.01(6)
_cod_database_code               2232697
_cod_database_fobs_code          2232697