6-Chloro-3-nitro-<i>N</i>-(propan-2-yl)pyridin-2-amine
Qing, Xiao-Yu; Huang, Yun-Chuang; Yang, Ling-Ling; Xie, Yong-Mei; Acta Crystallographica Section E 67 (2011) o1480–; doi:10.1107/S1600536811018083

data_2230458
_publ_section_title
;
 6-Chloro-3-nitro-<i>N</i>-(propan-2-yl)pyridin-2-amine
;
_journal_coeditor_code           RK2268
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1480
_journal_paper_doi               10.1107/S1600536811018083
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C8 H10 Cl N3 O2'
_chemical_formula_moiety         'C8 H10 Cl N3 O2'
_chemical_formula_sum            'C8 H10 Cl N3 O2'
_chemical_formula_weight         215.64
_chemical_name_systematic
;
6-Chloro-3-nitro-<i>N</i>-(propan-2-yl)pyridin-2-amine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                89.672(9)
_cell_angle_beta                 86.252(9)
_cell_angle_gamma                78.860(9)
_cell_formula_units_Z            4
_cell_length_a                   7.4283(8)
_cell_length_b                   8.9573(10)
_cell_length_c                   15.4301(17)
_cell_measurement_reflns_used    2782
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.2095
_cell_measurement_theta_min      3.0122
_cell_volume                     1005.16(19)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2006)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2006)'
_computing_data_reduction
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2006)'
_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      295.0
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8239
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.97071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlis PRO</i>; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0511P)^2^+0.4285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                2773
_reflns_number_total             4073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2268.cif
_cod_data_source_block           I
_cod_database_code               2230458
_cod_database_fobs_code          2230458