3-(Piperidin-1-yl)-6-(1<i>H</i>-pyrazol-1-yl)pyridazine
Ather, Abdul Qayyum; Şahin, Onur; Khan, Islam Ullah; Khan, Misbahul Ain; Büyükgüngör, Orhan; Acta Crystallographica Section E 66 (2010) o1295–; doi:10.1107/S1600536810016491

data_2226135
_publ_section_title
;
 3-(Piperidin-1-yl)-6-(1<i>H</i>-pyrazol-1-yl)pyridazine
;
_journal_coeditor_code           HB5436
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1295
_journal_paper_doi               10.1107/S1600536810016491
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H15 N5'
_chemical_formula_moiety         'C12 H15 N5'
_chemical_formula_sum            'C12 H15 N5'
_chemical_formula_weight         229.29
_chemical_name_systematic
;
3-(Piperidin-1-yl)-6-(1<i>H</i>-pyrazol-1-yl)pyridazine
;
_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                90.00
_cell_angle_beta                 103.230(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9665(6)
_cell_length_b                   20.189(3)
_cell_length_c                   9.9695(13)
_cell_measurement_reflns_used    1639
_cell_measurement_temperature    296
_cell_measurement_theta_max      21.27
_cell_measurement_theta_min      2.33
_cell_volume                     1169.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11710
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0863P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1815
_reflns_number_gt                1282
_reflns_number_total             2674
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5436.cif
_cod_data_source_block           I
_cod_original_cell_volume        1169.0(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226135
_cod_database_fobs_code          2226135