Crystal structure of cis-4-tert-butyl-2-(4-nitrophenylsulfonyl)cyclohexanone, C~16~H~21~NO~5~S
Zukerman-Schpector, J.; Maganhi, S.; Olivato, P. R.; Vinhato, E.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 165–166; doi:

data_8101950
_publ_section_title
;Crystal structure of cis-4-tert-butyl-2-(4-nitrophenylsulfonyl)cyclohexanone,
 C~16~H~21~NO~5~S
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              165
_journal_page_last               166
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C16 H21 N O5 S'
_chemical_formula_sum            'C16 H21 N O5 S'
_chemical_formula_weight         339.40
_chemical_name_systematic
; 
cis-4-tert-butyl-2-(4-nitro-phenylsulfonyl)cyclohexanone
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.933(9)
_cell_angle_beta                 95.12(1)
_cell_angle_gamma                99.96(1)
_cell_formula_units_Z            2
_cell_length_a                   7.3395(9)
_cell_length_b                   11.103(1)
_cell_length_c                   11.391(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.35
_cell_measurement_theta_min      10.75
_cell_volume                     859.73(16)
_computing_cell_refinement       'Nonius CAD-4, 1998'
_computing_data_collection       'Nonius CAD-4, 1998'
_computing_data_reduction        'XCAD4 - CAD4'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'PARST, PLATON, WiGX'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       theta/2theta
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3533
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.0622
_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^)+(0.1335P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.2176
_reflns_number_gt                1564
_reflns_number_total             3352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1753.cff
_cod_data_source_block           jzs-0506
_cod_original_cell_volume        859.7(2)
_cod_database_code               8101950