(5<i>S</i>)-4-(2,2-Dimethylpropyl)-5-isopropyl-1,3,4-oxadiazinan-2-one
Edler, Kate L.; Kirk, Sharon E. E.; Davis, Ryan A.; Hitchcock, Shawn R.; Ferrence, Gregory M.; Acta Crystallographica Section E 66 (2010) o3329–o3330; doi:10.1107/S1600536810048798

data_2228623
_publ_section_title
;
 (5<i>S</i>)-4-(2,2-Dimethylpropyl)-5-isopropyl-1,3,4-oxadiazinan-2-one
;
_journal_coeditor_code           ZL2318
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3329
_journal_page_last               o3330
_journal_paper_doi               10.1107/S1600536810048798
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H22 N2 O2'
_chemical_formula_moiety         'C11 H22 N2 O2'
_chemical_formula_sum            'C11 H22 N2 O2'
_chemical_formula_weight         214.3
_chemical_name_systematic
;
(5<i>S</i>)-4-(2,2-Dimethylpropyl)-5-isopropyl-1,3,4-oxadiazinan-2-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.073(2)
_cell_angle_gamma                90
_cell_formula_units_Z            10
_cell_length_a                   17.0330(18)
_cell_length_b                   11.2270(12)
_cell_length_c                   17.404(2)
_cell_measurement_reflns_used    6729
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      22.8438
_cell_measurement_theta_min      2.3771
_cell_volume                     3276.9(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 1999), <i>publCIF</i> (Westrip, 2010)
and
<i>Mercury</i> (Macrae <i>et al.</i>, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4/R4/SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16431
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9431
_exptl_absorpt_correction_T_min  0.8122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         7042
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                4526
_reflns_number_total             7042
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2318.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2228623
_cod_database_fobs_code          2228623