(1<i>S</i>,2<i>S</i>,6<i>S</i>,9<i>S</i>)-6-Methyl-5-oxobicyclo[4.4.0]decane-2,9-diyl diacetate
Aav, Riina; Lippur, Kristin; Lopp, Margus; Werner, Franz; Acta Crystallographica Section E 66 (2010) o2584–; doi:10.1107/S1600536810036639

data_2227677
_publ_section_title
;
 (1<i>S</i>,2<i>S</i>,6<i>S</i>,9<i>S</i>)-6-Methyl-5-oxobicyclo[4.4.0]decane-2,9-diyl
 diacetate
;
_journal_coeditor_code           IS2600
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2584
_journal_paper_doi               10.1107/S1600536810036639
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H22 O5'
_chemical_formula_moiety         'C15 H22 O5'
_chemical_formula_sum            'C15 H22 O5'
_chemical_formula_weight         282.33
_chemical_name_common            AB-Synthon
_chemical_name_systematic
;
(1<i>S</i>,2<i>S</i>,6<i>S</i>,9<i>S</i>)-\
6-Methyl-5-oxobicyclo[4.4.0]decane-2,9-diyl diacetate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.280(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.885(5)
_cell_length_b                   9.340(2)
_cell_length_c                   7.2250(13)
_cell_measurement_reflns_used    2044
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      23.9388
_cell_measurement_theta_min      2.3619
_cell_volume                     1514.5(5)
_computing_cell_refinement       'APEX2 (Bruker, 2010) and SAINT (Bruker, 2009)'
_computing_data_collection       '<i>GIS</i> (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008<i>a</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>a</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>a</i>)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'XOS X-beam microfocus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4796
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_correction_T_min  0.9554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2008<i>b</i>)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.140
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008a)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1413
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0528P)^2^+0.0812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                1226
_reflns_number_total             1413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            is2600.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2227677
_cod_database_fobs_code          2227677