Ethyl 2-(4-nitrobenzamido)benzoate, a non-merohedral twin
Saeed, Sohail; Rashid, Naghmana; Jasinski, Jerry P.; Butcher, Ray J.; Acta Crystallographica Section E 67 (2011) o465–; doi:10.1107/S1600536811002236

data_2229074
_publ_section_title
;
 Ethyl 2-(4-nitrobenzamido)benzoate, a non-merohedral twin
;
_journal_coeditor_code           HG2769
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o465
_journal_paper_doi               10.1107/S1600536811002236
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H14 N2 O5'
_chemical_formula_moiety         'C16 H14 N2 O5'
_chemical_formula_sum            'C16 H14 N2 O5'
_chemical_formula_weight         314.29
_chemical_name_systematic
;
Ethyl 2-(4-nitrobenzamido)benzoate
;
_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
_cell_angle_alpha                102.833(4)
_cell_angle_beta                 94.296(4)
_cell_angle_gamma                107.567(4)
_cell_formula_units_Z            2
_cell_length_a                   6.9802(3)
_cell_length_b                   9.3570(4)
_cell_length_c                   12.5779(5)
_cell_measurement_reflns_used    4228
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      73.9181
_cell_measurement_theta_min      5.1205
_cell_volume                     754.68(6)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_sigmaI/netI    0.0082
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10410
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.45
_diffrn_reflns_theta_min         5.13
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         10410
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0935P)^2^+0.0632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                9282
_reflns_number_total             10410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2769.cif
_cod_data_source_block           I
_cod_database_code               2229074
_cod_database_fobs_code          2229074