4-Formyl-2-nitrophenyl 4-bromobenzoate
Moreno-Fuquen, Rodolfo; Hernandez, Geraldine; Ellena, Javier; De Simone, Carlos A.; Tenorio, Juan C.; Acta Crystallographica Section E 69 (2013) o793–; doi:10.1107/S1600536813010830

data_2237878
_publ_section_title
;
 4-Formyl-2-nitrophenyl 4-bromobenzoate
;
_journal_coeditor_code           HG5309
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o793
_journal_paper_doi               10.1107/S1600536813010830
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C14 H8 Br N O5'
_chemical_formula_moiety         'C14 H8 Br N O5'
_chemical_formula_sum            'C14 H8 Br N O5'
_chemical_formula_weight         350.12
_chemical_melting_point          422.0(10)
_chemical_name_systematic
;
4-Formyl-2-nitrophenyl 4-bromobenzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.1910(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5308(2)
_cell_length_b                   8.2253(2)
_cell_length_c                   25.6860(8)
_cell_measurement_reflns_used    3737
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.96
_cell_volume                     1343.39(7)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0858
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16446
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.081
_exptl_absorpt_correction_T_max  0.687
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0507P)^2^+0.4984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                2095
_reflns_number_total             2746
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5309.cif
_cod_data_source_block           I
_cod_original_cell_volume        1343.38(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237878
_cod_database_fobs_code          2237878