4-Methyl-<i>N</i>-(4-methylpyridin-2-yl)-<i>N</i>-(3,4,5,6-tetrahydro-2<i>H</i>-pyran-4-yl)pyridin-2-amine
El-Gokha, Ahmed; Schollmeyer, Dieter; Koch, Pierre; IUCrData 1 (2016) x160804–; doi:10.1107/S241431461600804X

data_1543346
_publ_section_title
;
 4-Methyl-<i>N</i>-(4-methylpyridin-2-yl)-<i>N</i>-(3,4,5,6-tetrahydro-2<i>H</i>-pyran-4-yl)pyridin-2-amine
;
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x160804
_journal_paper_doi               10.1107/S241431461600804X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C17 H21 N3 O'
_chemical_formula_moiety         'C17 H21 N3 O'
_chemical_formula_sum            'C17 H21 N3 O'
_chemical_formula_weight         283.37
_chemical_name_systematic
4-Methyl-<i>N</i>-(4-methylpyridin-2-yl)-<i>N</i>-(3,4,5,6-tetrahydro-2<i>H</i>-pyran-4-yl)pyridin-2-amine
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.1035(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5487(9)
_cell_length_b                   10.1675(6)
_cell_length_c                   10.4269(6)
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      36.2
_cell_measurement_theta_min      2.2
_cell_volume                     1518.47(16)
_computing_cell_refinement
;
APEX2 (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
APEX2 (Bruker, 2006)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2015)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'CCD scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            65777
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_min         2.456
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0670P)^2^+0.4545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                3310
_reflns_number_total             3668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4012sup1.cif
_cod_data_source_block           I
_cod_database_code               1543346
_cod_database_fobs_code          1543346
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.981
_shelx_hkl_checksum              57202
_shelx_res_checksum              21695