8-Ethyl-2-hydroxy-2-methyl-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) o1939–o1940; doi:10.1107/S1600536808029097

data_2219597
_publ_section_title
8-Ethyl-2-hydroxy-2-methyl-4-morpholinoethyl-1-thia-4-azaspiro[4.5]decan-3-one
_journal_coeditor_code           HB2794
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1939
_journal_page_last               o1940
_journal_paper_doi               10.1107/S1600536808029097
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C17 H30 N2 O3 S'
_chemical_formula_moiety         'C17 H30 N2 O3 S'
_chemical_formula_sum            'C17 H30 N2 O3 S'
_chemical_formula_weight         342.50
_chemical_name_systematic
;
8-Ethyl-2-hydroxy-2-methyl-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                79.901(4)
_cell_angle_beta                 73.796(4)
_cell_angle_gamma                67.674(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1878(4)
_cell_length_b                   10.2241(5)
_cell_length_c                   12.2188(6)
_cell_measurement_reflns_used    28660
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.16
_cell_volume                     905.83(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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0293
_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            18506
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0459P)^2^+0.1334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                3297
_reflns_number_total             3717
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2794.cif
_cod_data_source_block           I
_cod_database_code               2219597
_cod_database_fobs_code          2219597