(2<i>S</i>,4<i>S</i>)-2-[(<i>S</i>,<i>E</i>)-2-Bromo-1-nitromethyl-3-phenylallyl]-4-methylcyclohexanone
Zhao, Long; Wu, Chao; Weng, Wen-Zeng; Yan, Chu-Xia; Xia, Ai-Bao; Acta Crystallographica Section E 68 (2012) o1253–; doi:10.1107/S1600536812013098

data_2234098
_publ_section_title
;
 (2<i>S</i>,4<i>S</i>)-2-[(<i>S</i>,<i>E</i>)-2-Bromo-1-nitromethyl-3-phenylallyl]-4-methylcyclohexanone
;
_journal_coeditor_code           BH2424
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1253
_journal_paper_doi               10.1107/S1600536812013098
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H20 Br N O3'
_chemical_formula_moiety         'C17 H20 Br N O3'
_chemical_formula_sum            'C17 H20 Br N O3'
_chemical_formula_weight         366.25
_chemical_name_systematic
;
(2<i>S</i>,4<i>S</i>)-2-[(<i>S</i>,<i>E</i>)-2-Bromo-1-nitromethyl-
3-phenylallyl]-4-methylcyclohexanone
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0942(5)
_cell_length_b                   13.7920(11)
_cell_length_c                   17.3108(13)
_cell_measurement_reflns_used    8068
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1693.7(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_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
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.1217
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13310
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    2.438
_exptl_absorpt_correction_T_max  0.4813
_exptl_absorpt_correction_T_min  0.3771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.351
_refine_ls_abs_structure_details 'Flack (1983), 1625 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.019(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                1967
_reflns_number_total             3829
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2424.cif
_cod_data_source_block           I
_cod_database_code               2234098
_cod_database_fobs_code          2234098