A Highly Strained Tertiary Acetate: 2,2'-Spirobiadamant-1-yl Acetate
Vaissermann, J.; Lomas, J. S.; Acta Crystallographica Section C 52 (1996) 2837–2839; doi:10.1107/S0108270196007639

data_2005677
_publ_section_title
;
 A Highly Strained Tertiary Acetate: 2,2'-Spirobiadamant-1-yl Acetate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2837
_journal_page_last               2839
_journal_paper_doi               10.1107/S0108270196007639
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C21 H30 O2'
_chemical_formula_structural     'C21 H30 O2'
_chemical_formula_sum            'C21 H30 O2'
_chemical_formula_weight         314.47
_chemical_melting_point          127
_chemical_name_systematic
;
2,2'-spirobitricyclo[3.3.1.1^3,7^]decanyl acetate
;
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 98.78(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.267(2)
_cell_length_b                   17.837(7)
_cell_length_c                   12.975(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      11
_cell_volume                     1662.1(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'CRYSTALS (Watkin, Carruthers & Bettridge, 1988)'
_computing_molecular_graphics    'CAMERON (Pearce, Watkin & Prout, 1992)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3290
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.61
_refine_ls_extinction_coef       167(10)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   3.55
_refine_ls_hydrogen_treatment    'refxyz and one overall U~iso~ parameter'
_refine_ls_number_parameters     300
_refine_ls_number_reflns         1972
_refine_ls_R_factor_obs          0.0422
_refine_ls_shift/esd_max         0.41
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0405
_reflns_number_observed          1972
_reflns_number_total             2931
_reflns_observed_criterion       F^2^>3\s(F)^2^
_cod_data_source_file            pa1240.cif
_cod_data_source_block           lomas4
_cod_original_cell_volume        1662.1(1.2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005677