<i>rac</i>-(3<i>E</i>,3a<i>R</i>,6a<i>R</i>)-3-(Hydroxymethylene)-3,3a,6,6a-tetrahydro-2<i>H</i>-cyclopenta[<i>b</i>]furan-2-one
Christian Peifer; Schollmeyer, Dieter; Melanie Tschertsche; Stefan Laufer; Acta Crystallographica Section E 63 (2007) o1551–o1553; doi:10.1107/S1600536807009300

data_2212750
_publ_section_title
<i>rac</i>-(3<i>E</i>,3a<i>R</i>,6a<i>R</i>)-3-(Hydroxymethylene)-3,3a,6,6a-tetrahydro-2<i>H</i>-cyclopenta[<i>b</i>]furan-2-one
_journal_coeditor_code           AT2230
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1551
_journal_page_last               o1553
_journal_paper_doi               10.1107/S1600536807009300
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H8 O3'
_chemical_formula_moiety         'C8 H8 O3'
_chemical_formula_sum            'C8 H8 O3'
_chemical_formula_weight         152.147
_chemical_melting_point          119.3
_chemical_name_common
;
rac-(3E,3aR,6aR)-3-(Hydroxymethylene)-
3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.741(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.9618(2)
_cell_length_b                   8.5709(8)
_cell_length_c                   16.127(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      69
_cell_measurement_theta_min      61
_cell_volume                     1463.4(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'CORINC (Dr\"ager & Gattow, 1971)'
_computing_molecular_graphics
'ORTEPPIII (Johnson, 1976) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2909
_diffrn_reflns_theta_full        70.04
_diffrn_reflns_theta_max         70.04
_diffrn_reflns_theta_min         4.18
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.8470
_exptl_absorpt_correction_T_min  0.6573
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   '(CORINC; Dr\"ager & Gattow, 1971)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.310
_refine_ls_extinction_coef       0.0013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0563
_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^)+(0.1021P)^2^+0.2685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1576
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                2009
_reflns_number_total             2770
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2230.cif
_cod_data_source_block           IV
_cod_original_cell_volume        1463.3(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212750
_cod_database_fobs_code          2212750