<i>endo</i>-3,3-Dimethyl-4-oxobicyclo[3.1.0]hexan-2-yl methanesulfonate
Kremer, Adrian; Norberg, Bernadette; Krief, Alain; Wouters, Johan; Acta Crystallographica Section E 66 (2010) o948–; doi:10.1107/S1600536810010901

data_2225518
_publ_section_title
;
 <i>endo</i>-3,3-Dimethyl-4-oxobicyclo[3.1.0]hexan-2-yl
 methanesulfonate
;
_journal_coeditor_code           DN2550
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o948
_journal_paper_doi               10.1107/S1600536810010901
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H14 O4 S'
_chemical_formula_moiety         'C9 H14 O4 S'
_chemical_formula_sum            'C9 H14 O4 S'
_chemical_formula_weight         218.27
_chemical_name_systematic
;
<i>endo</i>-3,3-Dimethyl-4-oxobicyclo[3.1.0]hexan-2-yl methanesulfonate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.290(4)
_cell_angle_beta                 79.531(4)
_cell_angle_gamma                72.070(5)
_cell_formula_units_Z            2
_cell_length_a                   5.8558(3)
_cell_length_b                   7.7497(4)
_cell_length_c                   12.2527(6)
_cell_measurement_reflns_used    2686
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.5554
_cell_measurement_theta_min      3.1673
_cell_volume                     519.66(5)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3712
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Ruby
(Gemini ultra Mo) detector
;
_diffrn_measurement_method       '\w scans'
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6128
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.63
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.9037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         3432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0721P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                2283
_reflns_number_total             3432
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2550.cif
_cod_data_source_block           I
_cod_database_code               2225518
_cod_database_fobs_code          2225518