(2a<i>RS</i>,3<i>RS</i>,4a<i>SR</i>,6a<i>RS</i>,6b<i>SR</i>)-3-Hydroxy-2a,3,4a,6,6a,6b-hexahydro-1,4-dioxacyclopenta[cd]pentalen-2(5<i>H</i>)-one
Christian Peifer; Schollmeyer, Dieter; Melanie Tschertsche; Stefan Laufer; Acta Crystallographica Section E 63 (2007) o2249–o2251; doi:10.1107/S1600536807014717

data_2213375
_publ_section_title
(2a<i>RS</i>,3<i>RS</i>,4a<i>SR</i>,6a<i>RS</i>,6b<i>SR</i>)-3-Hydroxy-2a,3,4a,6,6a,6b-hexahydro-1,4-dioxacyclopenta[cd]pentalen-2(5<i>H</i>)-one
_journal_coeditor_code           HG2207
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2249
_journal_page_last               o2251
_journal_paper_doi               10.1107/S1600536807014717
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H10 O4'
_chemical_formula_moiety         'C8 H10 O4'
_chemical_formula_sum            'C8 H10 O4'
_chemical_formula_weight         170.163
_chemical_melting_point          126.0
_chemical_name_common
;
(2aRS,3RS,4aSR,6aRS,6bSR)-3-Hydroxy-2a,3,4a,6,6a,6b-hexahydro-1,4-
dioxacyclopenta[cd]pentalen-2(5H)-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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.568(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7712(6)
_cell_length_b                   10.0443(3)
_cell_length_c                   8.1779(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      65
_cell_volume                     741.16(7)
_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    '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      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1483
_diffrn_reflns_theta_full        69.84
_diffrn_reflns_theta_max         69.84
_diffrn_reflns_theta_min         4.90
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.230
_refine_ls_extinction_coef       0.029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0625P)^2^+0.3206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1101
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                1302
_reflns_number_total             1400
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2207.cif
_cod_data_source_block           VIII
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213375
_cod_database_fobs_code          2213375