8-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) o1572–o1573; doi:10.1107/S1600536808022459

data_2219081
_publ_section_title
;
 8-Methyl-4-morpholinoethyl-1-thia-4-azaspiro[4.5]decan-3-one
;
_journal_coeditor_code           KP2183
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1572
_journal_page_last               o1573
_journal_paper_doi               10.1107/S1600536808022459
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C15 H26 N2 O2 S'
_chemical_formula_moiety         'C15 H26 N2 O2 S'
_chemical_formula_sum            'C15 H26 N2 O2 S'
_chemical_formula_weight         298.45
_chemical_name_systematic
;
8-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                94.974(5)
_cell_angle_beta                 106.378(5)
_cell_angle_gamma                107.169(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8629(4)
_cell_length_b                   10.5239(6)
_cell_length_c                   10.8252(6)
_cell_measurement_reflns_used    29201
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.00
_cell_volume                     806.89(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  'SHELXL-97 (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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17959
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.891
_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    1.228
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.640
_exptl_crystal_size_min          0.580
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0457
_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^)+(0.07P)^2^+0.1465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                2948
_reflns_number_total             3253
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2183.cif
_cod_data_source_block           I
_cod_database_code               2219081
_cod_database_fobs_code          2219081