Stacking and N—H···O interactions in 2,3-dimethyl-6-nitroaniline
Kruszynski, Rafal; Acta Crystallographica Section E 61 (2005) o2379–o2381; doi:10.1107/S1600536805020684

data_2206352
_publ_section_title
;
 Stacking and N---H&#x00B7;&#x00B7;&#x00B7;O interactions in
 2,3-dimethyl-6-nitroaniline
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2379
_journal_page_last               o2381
_journal_paper_doi               10.1107/S1600536805020684
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C8 H10 N2 O2'
_chemical_formula_moiety         'C8 H10 N2 O2'
_chemical_formula_sum            'C8 H10 N2 O2'
_chemical_formula_weight         166.18
_chemical_name_common
;
6-nitro-2,3-xylidine
;
_chemical_name_systematic
;
2,3-dimethyl-6-nitroaniline
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.251(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.4439(11)
_cell_length_b                   8.6837(6)
_cell_length_c                   14.0031(10)
_cell_measurement_reflns_used    5030
_cell_measurement_temperature    291.0(3)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1636.9(2)
_computing_cell_refinement
;
CrysAlis RED (UNIL IC & Kuma, 2000)
;
_computing_data_collection
;
CrysAlis CCD (UNIL IC & Kuma, 2000)
;
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
MERCURY (Version 1.4; Bruno <i>et al.</i>, 2002)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291.0(3)
_diffrn_measured_fraction_theta_full 0.465
_diffrn_measured_fraction_theta_max 0.465
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9090
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        9.7
_diffrn_standards_interval_time  14.66
_diffrn_standards_number         21
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-RED; Stoe & Cie, 1999)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.402
_exptl_crystal_size_min          0.253
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0975P)^2^+0.2133P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                1297
_reflns_number_total             1492
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6688.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206352
_cod_database_fobs_code          2206352