(1<i>S</i>,5<i>R</i>)-1-(3,4-Dichlorophenyl)-3-oxabicyclo[3.1.0]hexan-2-one
Görbitz, Carl Henrik; Hansen, Tore; Vestli, Kristian; Acta Crystallographica Section E 65 (2009) o686–; doi:10.1107/S1600536809007533

data_2221551
_publ_section_title
;
 (1<i>S</i>,5<i>R</i>)-1-(3,4-Dichlorophenyl)-3-oxabicyclo[3.1.0]hexan-2-one
;
_journal_coeditor_code           XU2480
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o686
_journal_paper_doi               10.1107/S1600536809007533
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C11 H8 Cl2 O2'
_chemical_formula_moiety         'C11 H8 Cl2 O2'
_chemical_formula_sum            'C11 H8 Cl2 O2'
_chemical_formula_weight         243.07
_chemical_name_systematic
;
(1S,5R)-1-(3,4-dichlorophenyl)-3-oxabicyclo[3.1.0]hexan-2-one
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0597(4)
_cell_length_b                   11.1343(7)
_cell_length_c                   12.6756(8)
_cell_measurement_reflns_used    6286
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.43
_cell_volume                     996.36(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      102(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method
'Sets of exposures each taken over 0.5\% \w rotation'
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8562
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.8939
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.197
_refine_ls_abs_structure_details 'Flack (1983), 952 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+0.112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                2278
_reflns_number_total             2341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu2480.cif
_cod_data_source_block           I
_cod_database_code               2221551
_cod_database_fobs_code          2221551