5-Bromo-<i>N</i>-(3,4-dimethoxybenzyl)pyridin-2-amine
Li, Jie; Lu, Lin-Yan; Shen, Wang-Xing; Shi, Jian-You; Acta Crystallographica Section E 68 (2012) o1405–; doi:10.1107/S1600536812015796

data_2234770
_publ_section_title
;
 5-Bromo-<i>N</i>-(3,4-dimethoxybenzyl)pyridin-2-amine
;
_journal_coeditor_code           RK2346
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1405
_journal_paper_doi               10.1107/S1600536812015796
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H15 Br N2 O2'
_chemical_formula_moiety         'C14 H15 Br N2 O2'
_chemical_formula_sum            'C14 H15 Br N2 O2'
_chemical_formula_weight         323.18
_chemical_name_systematic
;
5-Bromo-<i>N</i>-(3,4-dimethoxybenzyl)pyridin-2-amine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.961(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3202(2)
_cell_length_b                   13.7940(4)
_cell_length_c                   15.8582(6)
_cell_measurement_reflns_used    3191
_cell_measurement_temperature    130.0
_cell_measurement_theta_max      29.2767
_cell_measurement_theta_min      2.9475
_cell_volume                     1357.31(8)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_data_reduction        '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_molecular_graphics    '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      130.0
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8188
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    3.028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis Pro</i>; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0214P)^2^+1.0069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                2055
_reflns_number_total             2384
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2346.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234770
_cod_database_fobs_code          2234770