<i>rac</i>-9-Ethyl-12a-hydroxytetradecahydrotriphenylene-1,5(2<i>H</i>,4b<i>H</i>)-dione: stabilization of a new isomer of a functionalized perhydrotriphenylene through a tandem Michael addition–aldol reaction
García, Luis Arturo; Bernès, Sylvain; Anaya de Parrodi, Cecilia; Acta Crystallographica Section C 64 (2008) o319–o321; doi:10.1107/S0108270108011876

data_2016654
_publ_section_title
;<i>rac</i>-9-Ethyl-12a-hydroxytetradecahydrotriphenylene-1,5(2<i>H</i>,4b<i>H</i>)-dione:
 stabilization of a new isomer of a functionalized perhydrotriphenylene
 through a tandem Michael addition--aldol reaction
;
_journal_coeditor_code           SU3020
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o319
_journal_page_last               o321
_journal_paper_doi               10.1107/S0108270108011876
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H30 O3'
_chemical_formula_moiety         'C20 H30 O3'
_chemical_formula_sum            'C20 H30 O3'
_chemical_formula_weight         318.44
_chemical_melting_point_gt       457
_chemical_melting_point_lt       459
_chemical_name_systematic
;
<i>rac</i>-9-Ethyl-12a-hydroxytetradecahydrotriphenylene-
1,5(2<i>H</i>,4b<i>H</i>)-dione
;
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_cell_length_c                   12.3633(14)
_cell_measurement_pressure       101(2)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.18
_cell_measurement_theta_min      4.70
_cell_volume                     858.41(19)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
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_diffrn_measurement_method       2\q/\w
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -11
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_diffrn_standards_number         3
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_diff_density_min         -0.158
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0445P)^2^+0.1781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                2728
_reflns_number_total             3878
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su3020.cif
_cod_data_source_block           I
_cod_original_cell_volume        858.41(18)
_cod_database_code               2016654
_cod_database_fobs_code          2016654