(<i>R</i>)-3,3-Diethyl-1-(2-hydroxy-1-phenylethyl)piperidin-2-one
Romero, Oscar; Ramírez, Johana; Terán, Joel L.; Flores-Alamo, Marcos; Juárez, Jorge R.; Acta Crystallographica Section E 68 (2012) o2356–; doi:10.1107/S1600536812025433

data_2235745
_publ_section_title
;
 (<i>R</i>)-3,3-Diethyl-1-(2-hydroxy-1-phenylethyl)piperidin-2-one
;
_journal_coeditor_code           BT5939
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2356
_journal_paper_doi               10.1107/S1600536812025433
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C17 H25 N O2'
_chemical_formula_sum            'C17 H25 N O2'
_chemical_formula_weight         275.38
_chemical_name_systematic
;
(<i>R</i>)-3,3-Diethyl-1-(2-hydroxy-1-phenylethyl)piperidin-2-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0
_cell_angle_beta                 91.776(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.5380(3)
_cell_length_b                   12.6705(6)
_cell_length_c                   7.9255(4)
_cell_measurement_reflns_used    3593
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.9994
_cell_measurement_theta_min      3.6644
_cell_volume                     756.60(6)
_computing_cell_refinement
;
CrysAlis CCD       (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD      (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED      (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Atlas Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5226
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.3457
_exptl_crystal_size_mid          0.2815
_exptl_crystal_size_min          0.1332
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1552
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0844P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                1381
_reflns_number_total             1552
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bt5939.cif
_cod_data_source_block           I
_cod_original_cell_volume        756.61(6)
_cod_database_code               2235745
_cod_database_fobs_code          2235745