(2<i>R</i>,3<i>R</i>)-1-(4-Chlorophenyl)-2-[(<i>S</i>)-2-nitro-1-phenylethyl]-3-phenylpentan-1-one
Duo, De-Long; Ni, Cheng-Yan; Wen, Qing-Song; Acta Crystallographica Section E 67 (2011) o3495–; doi:10.1107/S1600536811050306

data_2232955
_publ_section_title
;
 (2<i>R</i>,3<i>R</i>)-1-(4-Chlorophenyl)-2-[(<i>S</i>)-2-nitro-1-phenylethyl]-3-phenylpentan-1-one
;
_journal_coeditor_code           SU2340
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3495
_journal_paper_doi               10.1107/S1600536811050306
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H24 Cl N O3'
_chemical_formula_moiety         'C25 H24 Cl N O3'
_chemical_formula_sum            'C25 H24 Cl N O3'
_chemical_formula_weight         421.90
_chemical_name_systematic
;
(2<i>R</i>,3<i>R</i>)-1-(4-Chlorophenyl)-2-[(<i>S</i>)-2-nitro-1-phenylethyl]-
3-phenylpentan-1-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.47000(10)
_cell_length_b                   13.1515(2)
_cell_length_c                   20.7060(2)
_cell_measurement_reflns_used    16354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.7588
_cell_measurement_theta_min      3.3577
_cell_volume                     2306.51(5)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Gemini S Ultra Oxford Diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0118
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22729
_diffrn_reflns_theta_full        69.89
_diffrn_reflns_theta_max         69.89
_diffrn_reflns_theta_min         3.98
_exptl_absorpt_coefficient_mu    1.663
_exptl_absorpt_correction_T_max  0.6353
_exptl_absorpt_correction_T_min  0.5418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.246
_refine_ls_abs_structure_details 'Flack (1983), 1824 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.010(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0641P)^2^+0.1848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                4173
_reflns_number_total             4292
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2340.cif
_cod_data_source_block           I
_cod_database_code               2232955
_cod_database_fobs_code          2232955