<i>N</i>-[2-(2-Formylphenyl)ethyl]-2-nitroaniline
Clegg, William; Stanforth, Stephen P.; Hedley, K. Andrew; Raper, Eric S.; Creighton, James R.; Acta Crystallographica Section C 50 (1994) 583–585; doi:10.1107/S0108270193010972

data_2009628
_publ_section_title
;
 <i>N</i>-[2-(2-Formylphenyl)ethyl]-2-nitroaniline
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              583
_journal_page_last               585
_journal_paper_doi               10.1107/S0108270193010972
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C15 H14 N2 O3'
_chemical_formula_weight         270.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.92(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.413(3)
_cell_length_b                   23.750(10)
_cell_length_c                   7.933(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    240.0(10)
_cell_measurement_theta_max      12.34
_cell_measurement_theta_min      11.05
_cell_volume                     1304.6(10)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      240.0(10)
_diffrn_measurement_device       'Stoe-Siemens diffractometer'
_diffrn_measurement_method
'\w/\q scans with on-line profile fitting (Clegg, 1981)'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1133
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1703
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.217
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.217
_refine_ls_R_factor_all          0.1892
_refine_ls_R_factor_obs          0.0637
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0738P)^2^ + 1.3224P] where P = (Fo^2^ +
 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.2068
_refine_ls_wR_factor_obs         0.1443
_reflns_number_observed          700
_reflns_number_total             1703
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hu1068.cif
_cod_data_source_block           polyken1
_cod_original_cell_volume        1304.6(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009628