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_2017659
_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          'C21 H23 Cl N2 O2'
_chemical_formula_moiety         'C21 H23 Cl N2 O2'
_chemical_formula_sum            'C21 H23 Cl N2 O2'
_chemical_formula_weight         370.86
_chemical_name_systematic
;
1-chloroacetyl-3-ethyl-2,6-diphenylpiperidin-4-one oxime
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.510(10)
_cell_angle_gamma                90.00
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_cell_measurement_temperature    100.0(10)
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_cell_measurement_theta_min      2.8696
_cell_volume                     3656.2(6)
_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      100.0(10)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type
'Oxford Xcalibur diffractometer with Eos detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0134
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_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14395
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_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         3729
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0370P)^2^+2.8415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                3245
_reflns_number_total             3729
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3141.cif
_cod_data_source_block           I_100K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017659
_cod_database_fobs_code          2017659