<i>rac</i>-2-Hydroxy-2,8-dimethyl-4-morpholinoethyl-1-thia-4-azaspiro[4.5]decan-3-one
Akkurt, Mehmet; Yalçın, Şerife Pınar; Klip, Nalan Terzioğlu; Büyükgüngör, Orhan; Acta Crystallographica Section E 64 (2008) o1574–o1575; doi:10.1107/S1600536808022447

data_2219082
_publ_section_title
<i>rac</i>-2-Hydroxy-2,8-dimethyl-4-morpholinoethyl-1-thia-4-azaspiro[4.5]decan-3-one
_journal_coeditor_code           KP2184
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1574
_journal_page_last               o1575
_journal_paper_doi               10.1107/S1600536808022447
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H28 N2 O3 S'
_chemical_formula_moiety         'C16 H28 N2 O3 S'
_chemical_formula_sum            'C16 H28 N2 O3 S'
_chemical_formula_weight         328.47
_chemical_name_systematic
;
<i>rac</i>-2-Hydroxy-2,8-dimethyl-4-morpholinoethyl-1-thia-4-
azaspiro[4.5]decan-3-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                82.467(4)
_cell_angle_beta                 71.487(4)
_cell_angle_gamma                68.965(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0753(4)
_cell_length_b                   10.2002(5)
_cell_length_c                   11.8734(6)
_cell_measurement_reflns_used    29023
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.14
_cell_volume                     865.44(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18220
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.91
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.290
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.1524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                3319
_reflns_number_total             3693
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2184.cif
_cod_data_source_block           I
_cod_database_code               2219082
_cod_database_fobs_code          2219082