<i>r</i>-2,<i>c</i>-6-Bis(4-chlorophenyl)-<i>t</i>-3-isopropyl-1-nitrosopiperidin-4-one
Gayathri, P.; Thiruvalluvar, A.; Manimekalai, A.; Sivakumar, S.; Butcher, R. J.; Acta Crystallographica Section E 64 (2008) o1973–; doi:10.1107/S1600536808029723

data_2219599
_publ_section_title
<i>r</i>-2,<i>c</i>-6-Bis(4-chlorophenyl)-<i>t</i>-3-isopropyl-1-nitrosopiperidin-4-one
_journal_coeditor_code           HB2797
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1973
_journal_paper_doi               10.1107/S1600536808029723
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H20 Cl2 N2 O2'
_chemical_formula_moiety         'C20 H20 Cl2 N2 O2'
_chemical_formula_structural     'C20 H20 Cl2 N2 O2'
_chemical_formula_sum            'C20 H20 Cl2 N2 O2'
_chemical_formula_weight         391.28
_chemical_melting_point          371
_chemical_name_common            piperidin-4-one
_chemical_name_systematic
;
r-2,c-6-Bis(4-chlorophenyl)-t-3-isopropyl-1-nitrosopiperidin-4-one
;
_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
_cell_angle_alpha                93.375(3)
_cell_angle_beta                 106.924(3)
_cell_angle_gamma                104.549(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2771(2)
_cell_length_b                   11.1921(4)
_cell_length_c                   11.2351(4)
_cell_measurement_reflns_used    7346
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      73.24
_cell_measurement_theta_min      4.12
_cell_volume                     953.95(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Oxford Diffraction R Gemini'
_diffrn_measurement_method       '\f and \w'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8014
_diffrn_reflns_theta_full        73.60
_diffrn_reflns_theta_max         73.60
_diffrn_reflns_theta_min         4.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.196
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       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^)+(0.0861P)^2^+0.6137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                3506
_reflns_number_total             3752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2797.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2219599
_cod_database_fobs_code          2219599