(2<i>S</i>*,5<i>R</i>*)-2,5-Dimethyl-1,4-bis(pyridin-2-ylmethyl)piperazine
Goh, Christopher; Morris, Lilliana S.; Girouard, Michael P.; Chidanguro, Tamuka; Jasinski, Jerry P.; Acta Crystallographica Section E 69 (2013) o1101–; doi:10.1107/S160053681301605X

data_2238155
_publ_section_title
;
 (2<i>S</i>*,5<i>R</i>*)-2,5-Dimethyl-1,4-bis(pyridin-2-ylmethyl)piperazine
;
_journal_coeditor_code           FJ2633
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1101
_journal_paper_doi               10.1107/S160053681301605X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H24 N4'
_chemical_formula_moiety         'C18 H24 N4'
_chemical_formula_sum            'C18 H24 N4'
_chemical_formula_weight         296.41
_chemical_name_systematic
;
(2<i>S</i>*,5<i>R</i>*)-2,5-Dimethyl-1,4-bis(pyridin-2-ylmethyl)piperazine
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4097(5)
_cell_length_b                   9.2191(5)
_cell_length_c                   18.7473(9)
_cell_measurement_reflns_used    4359
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.5794
_cell_measurement_theta_min      4.6955
_cell_volume                     1626.31(15)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10101
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.715
_diffrn_reflns_theta_min         6.666
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro and CrysAlisRed; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.190
_refine_ls_extinction_coef       0.0056(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.3744P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                1392
_reflns_number_total             1545
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2633.cif
_cod_data_source_block           I
_cod_original_cell_volume        1626.29(14)
_cod_database_code               2238155
_cod_database_fobs_code          2238155
_shelxl_version_number           .000002012