(1<i>RS</i>,2<i>SR</i>,6<i>SR</i>,7<i>SR</i>)-4,10-Dioxatricyclo[5.2.1.0^2,6^]dec-8-en-3-one
Ustabaş, Reşat; Salamci, Emine; Çoruh, Ufuk; Vázquez-López, Ezequiel M.; Yavuz, Metin; Acta Crystallographica Section E 62 (2006) o4209–o4210; doi:10.1107/S160053680603426X

data_2210296
_publ_section_title
(1<i>RS</i>,2<i>SR</i>,6<i>SR</i>,7<i>SR</i>)-4,10-Dioxatricyclo[5.2.1.0^2,6^]dec-8-en-3-one
_journal_coeditor_code           HK2113
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4209
_journal_page_last               o4210
_journal_paper_doi               10.1107/S160053680603426X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H8 O3'
_chemical_formula_moiety         'C8 H8 O3'
_chemical_formula_sum            'C8 H8 O3'
_chemical_formula_weight         152.14
_chemical_name_systematic
;
(1RS,2SR,6SR,7SR)-4,10-Dioxatricyclo[5.2.1.0^2,6^]dec-8-en-3-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 119.711(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.110(4)
_cell_length_b                   5.4621(12)
_cell_length_c                   17.129(4)
_cell_measurement_reflns_used    2039
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      1.37
_cell_volume                     1390.4(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia,1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6961
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0854
_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^)+(0.1175P)^2^+2.0024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2193
_refine_ls_wR_factor_ref         0.2323
_reflns_number_gt                2039
_reflns_number_total             2720
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2113.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210296
_cod_database_fobs_code          2210296