Crystal structure of 3-cyclohexyl-1,3-oxazinan-2-one, C10H17NO2
Ana Miltojeviƒ; Niko Radulovic; Rastko D. Vukicevic; Srecko Trifunovic; Horst Borrmann; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 651–; doi:

data_8103262
_publ_section_title
;
 Crystal structure of 3-cyclohexyl-1,3-oxazinan-2-one, C10H17NO2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              651
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C10 H17 N O2'
_chemical_formula_sum            'C10 H17 N O2'
_chemical_formula_weight         183.25
_chemical_name_systematic
;
3-cyclohexyl-1,3-oxazinan-2-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.589(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1872(10)
_cell_length_b                   9.8426(8)
_cell_length_c                   10.7655(11)
_cell_measurement_reflns_used    6166
_cell_measurement_temperature    295
_cell_measurement_theta_max      33.7055
_cell_measurement_theta_min      2.0643
_cell_volume                     989.24(16)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
scan:
    Number of images: 600
               Slice: -120.0000 - 240.0000
         Image width: 0.6000
            Exp time: 46.0000
       Rotation axis: Phi
               Omega: -33.0000
                 Chi: -25.0000
                 Phi: 0.0000
                 XTD: 48.2900
              2theta: -28.0000
;
_diffrn_measurement_device
;
Eulerian 4-circle
;
_diffrn_measurement_method       'profile data from \f-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0135
_diffrn_orient_matrix_UB_12      -0.106
_diffrn_orient_matrix_UB_13      -0.0076
_diffrn_orient_matrix_UB_21      -0.0936
_diffrn_orient_matrix_UB_22      0.0092
_diffrn_orient_matrix_UB_23      0.0384
_diffrn_orient_matrix_UB_31      -0.0393
_diffrn_orient_matrix_UB_32      -0.0296
_diffrn_orient_matrix_UB_33      -0.0886
_diffrn_radiation_detector
;
        Saturn724+ CCD (2x2 bin mode)
;
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7566
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.92
_diffrn_source_current           34.0
_diffrn_source_power             1.7
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.4695
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2846
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0955P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                2037
_reflns_number_total             2846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3650.cff
_cod_data_source_block           hb_am01a
_cod_database_code               8103262