<i>N</i>-Benzyl-3-nitroaniline
Stilinović, Vladimir; Portada, Tomislav; Acta Crystallographica Section E 67 (2011) o3013–; doi:10.1107/S1600536811042632

data_2232440
_publ_section_title
;
 <i>N</i>-Benzyl-3-nitroaniline
;
_journal_coeditor_code           RK2302
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3013
_journal_paper_doi               10.1107/S1600536811042632
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H12 N2 O2'
_chemical_formula_moiety         'C13 H12 N2 O2'
_chemical_formula_sum            'C13 H12 N2 O2'
_chemical_formula_weight         228.25
_chemical_name_systematic
;
<i>N</i>-benzyl-3-nitroaniline
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.334(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3359(2)
_cell_length_b                   19.2285(6)
_cell_length_c                   5.6017(2)
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      54.0
_cell_measurement_theta_min      4.6
_cell_volume                     570.04(3)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford Diffraction, 2008)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2008)'
_computing_molecular_graphics
;
<i>ORTEP-3</i> (Farrugia, 1997), <i>POV-Ray</i> (Cason <i>et al.</i>,
2002) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 1999), <i>PLATON</i> (Spek, 2009) and
<i>PARST</i>
(Nardelli, 1995)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       '\f and \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  0.0173
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7072
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.82
_diffrn_standards_number         27
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.231
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1280
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                1093
_reflns_number_total             1280
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2302.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2232440
_cod_database_fobs_code          2232440