(+)-(1<i>S</i>,5<i>R</i>,10<i>S</i>)-11,11-Dimethyl-4-oxatricyclo[8.4.0.0^1,5^]tetradecane-3,12-dione
Gallucci, Judith C.; Inomata, Kohei; Dura, Robert D.; Paquette, Leo A.; Acta Crystallographica Section E 64 (2008) o287–o287; doi:10.1107/S1600536807066159

data_2217325
_publ_section_title
(+)-(1<i>S</i>,5<i>R</i>,10<i>S</i>)-11,11-Dimethyl-4-oxatricyclo[8.4.0.0^1,5^]tetradecane-3,12-dione
_journal_coeditor_code           SQ2007
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o287
_journal_page_last               o287
_journal_paper_doi               10.1107/S1600536807066159
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C15 H22 O3'
_chemical_formula_sum            'C15 H22 O3'
_chemical_formula_weight         250.33
_chemical_name_systematic
;(+)-(1<i>S</i>,5<i>R</i>,10<i>S</i>)-11,11-dimethyl-4-
oxatricyclo[8.4.0.0^1,5^]tetradecane-3,12-dione
;
_space_group_IT_number           170
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   7.6239(10)
_cell_length_b                   7.6239(10)
_cell_length_c                   38.064(5)
_cell_measurement_reflns_used    2164
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_volume                     1916.0(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997--2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and SHELXTL (Bruker, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            23396
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.113
_refine_diff_density_min         -0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1130
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.1114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                1023
_reflns_number_total             1130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sq2007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P65
_cod_database_code               2217325
_cod_database_fobs_code          2217325