<i>N</i>-[2,6-Bis(1-methylethyl)phenyl]pyridine-4-carboxamide
Laramée, Baptiste; Cibian, Mihaela; Hanan, Garry S.; Acta Crystallographica Section E 68 (2012) o2975–o2976; doi:10.1107/S1600536812038846

data_2236525
_publ_section_title
;
 <i>N</i>-[2,6-Bis(1-methylethyl)phenyl]pyridine-4-carboxamide
;
_journal_coeditor_code           NK2182
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2975
_journal_page_last               o2976
_journal_paper_doi               10.1107/S1600536812038846
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H22 N2 O'
_chemical_formula_moiety         'C18 H22 N2 O'
_chemical_formula_sum            'C18 H22 N2 O'
_chemical_formula_weight         282.38
_chemical_name_systematic
;
<i>N</i>-[2,6-Bis(1-methylethyl)phenyl]pyridine-4-carboxamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.8650(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.09940(10)
_cell_length_b                   9.80390(10)
_cell_length_c                   18.1882(2)
_cell_measurement_reflns_used    9664
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.9
_cell_measurement_theta_min      4.9
_cell_volume                     1610.93(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0071
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            81057
_diffrn_reflns_theta_full        71.34
_diffrn_reflns_theta_max         71.34
_diffrn_reflns_theta_min         4.90
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.9351
_exptl_absorpt_correction_T_min  0.8951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0527P)^2^+0.4830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                3000
_reflns_number_total             3126
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2182.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236525
_cod_database_fobs_code          2236525