<i>r</i>-2,<i>c</i>-6-Bis(2-chlorophenyl)-<i>t</i>-3,<i>t</i>-5-dimethyl-1-nitrosopiperidin-4-one oxime
Hema, R.; Parthasarathi, V.; Ravikumar, K.; Sridhar, B.; Pandiarajan, K.; Muthukumaran, G.; Acta Crystallographica Section E 61 (2005) o3987–o3989; doi:10.1107/S160053680503521X

data_2207485
_publ_section_title
;<i>r</i>-2,<i>c</i>-6-Bis(2-chlorophenyl)-<i>t</i>-3,<i>t</i>-5-dimethyl-1-nitrosopiperidin-4-one
 oxime
;
_journal_coeditor_code           CI6677
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3987
_journal_page_last               o3989
_journal_paper_doi               10.1107/S160053680503521X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C19 H19 Cl2 N3 O2'
_chemical_formula_moiety         'C19 H19 Cl2 N3 O2'
_chemical_formula_sum            'C19 H19 Cl2 N3 O2'
_chemical_formula_weight         392.27
_chemical_name_systematic
;
t(3),t(5)-Dimethyl N-nitroso-r(2),c(6)-bis(o-chlorophenyl)piperidine-4-one
oxime.
;
_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                90.225(2)
_cell_angle_beta                 101.459(2)
_cell_angle_gamma                94.810(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9168(7)
_cell_length_b                   8.5941(8)
_cell_length_c                   14.1572(13)
_cell_measurement_reflns_used    6230
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.4
_cell_volume                     940.49(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scan'
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9029
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.4270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                3062
_reflns_number_total             3313
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ci6677.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               2207485
_cod_database_fobs_code          2207485