5-Hydroxy-4-methyl-4-azatricyclo[5.2.2.0^2,6^]undec-8-en-3-one
Butcher, Ray J.; Jasinski, Jerry P.; Benjamin, Ellis; Hijji, Yousef M.; Benjamin, Earl; Acta Crystallographica Section E 63 (2007) o4565–o4565; doi:10.1107/S1600536807053779

data_2216811
_publ_section_title
;
 5-Hydroxy-4-methyl-4-azatricyclo[5.2.2.0^2,6^]undec-8-en-3-one
;
_journal_coeditor_code           TK2206
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4565
_journal_page_last               o4565
_journal_paper_doi               10.1107/S1600536807053779
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H15 N O2'
_chemical_formula_moiety         'C11 H15 N O2'
_chemical_formula_sum            'C11 H15 N O2'
_chemical_formula_weight         193.24
_chemical_name_systematic
;
5-Hydroxy-4-methyl-4-azatricyclo[5.2.2.0^2,6^]undec-8-en-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                108.89(2)
_cell_angle_beta                 91.454(13)
_cell_angle_gamma                91.817(16)
_cell_formula_units_Z            4
_cell_length_a                   9.0426(10)
_cell_length_b                   9.409(3)
_cell_length_c                   12.260(3)
_cell_measurement_reflns_used    2564
_cell_measurement_temperature    203
_cell_measurement_theta_max      32.4
_cell_measurement_theta_min      4.8
_cell_volume                     985.7(4)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R CCD'
_diffrn_measurement_method       '\f and \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  0.048
_diffrn_reflns_av_sigmaI/netI    0.294
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12514
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         4.8
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.73
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         6368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.73
_refine_ls_R_factor_all          0.141
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0322P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.072
_refine_ls_wR_factor_ref         0.084
_reflns_number_gt                2308
_reflns_number_total             6368
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2206.cif
_cod_data_source_block           I
_cod_original_cell_volume        985.8(4)
_cod_database_code               2216811
_cod_database_fobs_code          2216811