<i>N</i>,<i>N</i>-Bis(2-pyridylmethyl)-<i>tert</i>-butylamine
Mambanda, Allen; Jaganyi, Deogratius; Stewart, Kirsty; Acta Crystallographica Section E 65 (2009) o402–; doi:10.1107/S1600536809001366

data_2220842
_publ_section_title
;
 <i>N</i>,<i>N</i>-Bis(2-pyridylmethyl)-<i>tert</i>-butylamine
;
_journal_coeditor_code           IS2355
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o402
_journal_paper_doi               10.1107/S1600536809001366
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H21 N3'
_chemical_formula_moiety         'C16 H21 N3'
_chemical_formula_sum            'C16 H21 N3'
_chemical_formula_weight         255.36
_chemical_name_common            'N,N bis(2-pyridylmethyltert-butylamine'
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Bis(2-pyridylmethyl)-<i>tert</i>-butylamine
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 100.239(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1808(3)
_cell_length_b                   17.9502(8)
_cell_length_c                   13.7079(6)
_cell_measurement_reflns_used    4672
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.9570
_cell_measurement_theta_min      3.9012
_cell_volume                     1496.63(12)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_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      293(2)
_diffrn_detector_area_resol_mean 8.4190
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2 CCD'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo)X-Ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7475
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.89
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9798
_exptl_absorpt_correction_T_min  0.9666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2392
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0873P)^2^+0.017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                2024
_reflns_number_total             2392
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2355.cif
_cod_data_source_block           I
_cod_original_cell_volume        1496.62(12)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2220842
_cod_database_fobs_code          2220842