<i>rac</i>-(1<i>R</i>,1a<i>R</i>,4<i>S</i>,6a<i>S</i>)-Ethyl 4-carboxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[<i>f</i>]indene-1-carboxylate
Jones, Peter G.; Hopf, Henning; Hussain, Zakir; Acta Crystallographica Section E 61 (2005) o3034–o3035; doi:10.1107/S1600536805026565

data_2206641
_publ_section_title
;<i>rac</i>-(1<i>R</i>,1a<i>R</i>,4<i>S</i>,6a<i>S</i>)-Ethyl
 4-carboxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[<i>f</i>]indene-1-carboxylate
;
_journal_coeditor_code           BT6719
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3034
_journal_page_last               o3035
_journal_paper_doi               10.1107/S1600536805026565
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H18 O4'
_chemical_formula_moiety         'C14 H18 O4'
_chemical_formula_sum            'C14 H18 O4'
_chemical_formula_weight         250.28
_chemical_name_systematic
;
rac-(1R,1aR,4S,6aS)-Ethyl
4-carboxy-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate
;
_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                 97.524(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.075(2)
_cell_length_b                   7.4723(7)
_cell_length_c                   8.2054(7)
_cell_measurement_reflns_used    2297
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.9
_cell_volume                     1281.1(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7734
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.780
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.780
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.0846P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                1437
_reflns_number_total             2622
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6719.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206641
_cod_database_fobs_code          2206641