<i>cis</i>-3,3-Dimethyl-3,3a,4,5,6,6a-hexahydro-1<i>H</i>-cyclopenta[<i>c</i>]furan-1,6-dione
Pearson, Wayne H.; Lanham, Stacey E.; Dillner, Debra K.; Acta Crystallographica Section E 64 (2008) o1266–; doi:10.1107/S1600536808017133

data_2218666
_publ_section_title
<i>cis</i>-3,3-Dimethyl-3,3a,4,5,6,6a-hexahydro-1<i>H</i>-cyclopenta[<i>c</i>]furan-1,6-dione
_journal_coeditor_code           CV2418
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1266
_journal_paper_doi               10.1107/S1600536808017133
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C9 H12 O3'
_chemical_formula_moiety         'C9 H12 O3'
_chemical_formula_sum            'C9 H12 O3'
_chemical_formula_weight         168.19
_chemical_melting_point_gt       355
_chemical_melting_point_lt       357
_chemical_name_systematic
;
<i>cis</i>-3,3-Dimethyl-3,3a,4,5,6,6a-tetrahydro-1<i>H</i>-
cyclopenta[<i>c</i>]furan-1,6-dione
;
_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                111.657(2)
_cell_angle_beta                 103.571(2)
_cell_angle_gamma                92.809(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7333(7)
_cell_length_b                   8.2897(8)
_cell_length_c                   8.5906(8)
_cell_measurement_reflns_used    4358
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.65
_cell_volume                     428.30(7)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'APEX2 (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      173(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker KAPPA APEXII'
_diffrn_measurement_method       'combination of \w and \f'
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9157
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.9343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      1.258
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'regular parallelepiped'
_exptl_crystal_F_000             180
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0378
_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^)+(0.057P)^2^+0.0541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                1632
_reflns_number_total             1961
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2418.cif
_cod_data_source_block           I
_cod_database_code               2218666
_cod_database_fobs_code          2218666