<i>syn</i>-Dispiro[1,3-dioxolane-2,17'-pentacyclo[12.2.1.1^6,9^.0^2,13^.0^5,10^]octadecane-18',2''-[1,3]dioxolane]-7',15'-diene
Kachlan, Rulla M.; Ruble, Macey C.; Timmerman, Jacob C.; Etzkorn, Markus; Jones, Daniel S.; Acta Crystallographica Section E 66 (2010) o2880–; doi:10.1107/S1600536810041565

data_2228013
_publ_section_title
;
 <i>syn</i>-Dispiro[1,3-dioxolane-2,17'-pentacyclo[12.2.1.1^6,9^.0^2,13^.0^5,10^]octadecane-18',2''-[1,3]dioxolane]-7',15'-diene
;
_journal_coeditor_code           SU2208
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2880
_journal_paper_doi               10.1107/S1600536810041565
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H28 O4'
_chemical_formula_moiety         'C22 H28 O4'
_chemical_formula_sum            'C22 H28 O4'
_chemical_formula_weight         356.44
_chemical_name_systematic
;
<i>syn</i>-Dispiro[1,3-dioxolane-2,17'-pentacyclo
[12.2.1.1^6,9^.0^2,13^.0^5,\10^]octadecane-18',2''-[1,3]dioxolane]-7',15'-diene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.521(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4167(11)
_cell_length_b                   6.7354(7)
_cell_length_c                   24.185(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      42.63
_cell_measurement_theta_min      15.32
_cell_volume                     1808.2(3)
_computing_cell_refinement       'CAD-4 Express (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 Express (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and <i>Mercury</i> (Macrae, <i>et
al.</i>,
2006)
;
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'Non-profiled \w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8422
_diffrn_reflns_theta_full        67.45
_diffrn_reflns_theta_max         67.45
_diffrn_reflns_theta_min         3.76
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 79
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.187
_refine_ls_extinction_coef       0.0117(6)
_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   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.4578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                2693
_reflns_number_total             3248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su2208.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228013
_cod_database_fobs_code          2228013