(1<i>R</i>,6<i>R</i>)-1-Methyl-8-azaspiro[5.6]dodecan-7-one
Guéret, Stéphanie M.; Choi, Ka Wai; O'Connor, Patrick D.; Boyd, Peter D. W.; Brimble, Margaret A.; Acta Crystallographica Section E 64 (2008) o1151–; doi:10.1107/S1600536808015158

data_2218393
_publ_section_title
;
 (1<i>R</i>,6<i>R</i>)-1-Methyl-8-azaspiro[5.6]dodecan-7-one
;
_journal_coeditor_code           DN2350
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1151
_journal_paper_doi               10.1107/S1600536808015158
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C12 H21 N O'
_chemical_formula_moiety         'C12 H21 N O'
_chemical_formula_sum            'C12 H21 N O'
_chemical_formula_weight         195.30
_chemical_melting_point          392.4
_chemical_name_common            7,6-spirolactam
_chemical_name_systematic
;
(1<i>R</i>,6<i>R</i>)-1-Methyl-8-azaspiro[5.6]dodecan-7-one
;
_space_group_IT_number           1
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.8500(10)
_cell_angle_beta                 90.0910(10)
_cell_angle_gamma                91.4880(10)
_cell_formula_units_Z            4
_cell_length_a                   8.5417(2)
_cell_length_b                   10.2807(2)
_cell_length_c                   12.6400(3)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      1.65
_cell_volume                     1081.78(4)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Bruker SMART diffractometer with APEX2 CCD detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25392
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         5160
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0667P)^2^+0.214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                4784
_reflns_number_total             5160
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2350.cif
_cod_data_source_block           I
_cod_database_code               2218393
_cod_database_fobs_code          2218393