Cause of hydration/dehydration in condensed organic materials: synthesis of hydrophobic pores.
Febles, Martín; Pérez, Cirilo; Foces-Foces, Concepción; Rodríguez, Matías L; Pérez-Hernández, Natalia; Morales, Ezequiel Q.; Martín, Julio D; Organic letters 6 (2004) 877–880; doi:10.1021/ol036335d

data_1506896
_publ_section_title
;
 Cause of hydration/dehydration in condensed organic materials: synthesis
 of hydrophobic pores.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              877
_journal_page_last               880
_journal_paper_doi               10.1021/ol036335d
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C15 H20 O5'
_chemical_formula_weight         280.31
_chemical_name_systematic
;
 (+-)-7,7-Dicyclopropyl-6-oxabicyclo[3.2.1]octane-1,5-dicarboxylic acid
;
_space_group_IT_number           2
_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                102.015(10)
_cell_angle_beta                 87.435(6)
_cell_angle_gamma                119.834(15)
_cell_formula_units_Z            2
_cell_length_a                   8.1230(12)
_cell_length_b                   8.1163(11)
_cell_length_c                   13.096(2)
_cell_measurement_temperature    293(2)
_cell_volume                     730.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2928
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9585
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.15(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2928
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.1099
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1239P)^2^+1.2296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2721
_refine_ls_wR_factor_ref         0.2923
_reflns_number_gt                2239
_reflns_number_total             2928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol036335dsi20031202_045109.cif
_cod_data_source_block           1e-RT
_cod_original_cell_volume        730.81(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506896