Different hydrogen-bonding modes in two closely related oximes
Dutkiewicz, Grzegorz; Yathirajan, H. S.; Ramachandran, R.; Kabilan, S.; Kubicki, Maciej; Acta Crystallographica Section C 66 (2010) o274–o278; doi:10.1107/S0108270110015532

data_2017660
_publ_section_title
;
 Different hydrogen-bonding modes in two closely related oximes
;
_journal_coeditor_code           DN3141
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o274
_journal_page_last               o278
_journal_paper_doi               10.1107/S0108270110015532
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H25 Cl N2 O2'
_chemical_formula_moiety         'C22 H25 Cl N2 O2'
_chemical_formula_sum            'C22 H25 Cl N2 O2'
_chemical_formula_weight         384.89
_chemical_name_systematic
;
1-chloroacetyl-2,6-diphenyl-3-(propan-2-yl)piperidin-4-one oxime
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4690(10)
_cell_length_b                   16.658(2)
_cell_length_c                   12.653(2)
_cell_measurement_reflns_used    8550
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      75.2798
_cell_measurement_theta_min      3.4918
_cell_volume                     1995.8(4)
_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
'Stereochemical Workstation Operation Manual (Siemens, 1989)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_detector_area_resol_mean 5.2679
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type
'Oxford SuperNova diffractometer (single source at offset) with Atlas detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10226
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         75.95
_diffrn_reflns_theta_min         4.39
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0619P)^2^+0.6280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                3643
_reflns_number_total             3877
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3141.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2017660
_cod_database_fobs_code          2017660