Ethyl (2<i>R</i>,3<i>S</i>)-2-benzoyl-3-(4-bromophenyl)-4-nitrobutanoate
Wang, Yifeng; Wang, Ke; Li, Zhaobo; Xu, Danqian; Acta Crystallographica Section E 68 (2012) o499–; doi:10.1107/S1600536812002073

data_2233374
_publ_section_title
;
 Ethyl (2<i>R</i>,3<i>S</i>)-2-benzoyl-3-(4-bromophenyl)-4-nitrobutanoate
;
_journal_coeditor_code           BT5738
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o499
_journal_paper_doi               10.1107/S1600536812002073
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H18 Br N O5'
_chemical_formula_moiety         'C19 H18 Br N O5'
_chemical_formula_sum            'C19 H18 Br N O5'
_chemical_formula_weight         420.25
_chemical_name_systematic
;
Ethyl (2<i>R</i>,3<i>S</i>)-2-benzoyl-3-(4-bromophenyl)-4-nitrobutanoate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.7200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7558(3)
_cell_length_b                   21.6262(9)
_cell_length_c                   15.1337(7)
_cell_measurement_reflns_used    11156
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1879.81(15)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2007)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2007)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID/ZJUG'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16125
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    2.216
_exptl_absorpt_correction_T_max  0.5486
_exptl_absorpt_correction_T_min  0.3461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.539
_refine_ls_abs_structure_details 'Flack (1983), 3541 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.013(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7326
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+0.3123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                4316
_reflns_number_total             7326
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5738.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2233374
_cod_database_fobs_code          2233374