Highly Strained C—C Bonds: 3-(1'-Hydroxy-4'-isopropyl-2',2'-dimethyl-1',2'-dihydrobenzocyclobuten-1'-yl)-3-methyl-2-butanone Ethylene Acetal, (I), and (3<i>S</i>^*^,1'<i>S</i>^*^)-3-Acetoxy-2-(1'-hydroxy-1',2'-dihydrobenzocyclobuten-1'-yl)-2-methylpentane, (II)
Iida, Katsumi; Kawata, Etsuya; Komada, Kaori; Saito, Masaichi; Kumakura, Shigekazu; Yoshioka, Michikazu; Acta Crystallographica Section C 54 (1998) 1938–1941; doi:10.1107/S0108270198009895

data_2007989
_publ_section_title
;Highly Strained C---C Bonds:
 3-(1'-Hydroxy-4'-isopropyl-2',2'-dimethyl-1',2'-dihydrobenzocyclobuten-1'-yl)-3-methyl-2-butanone
 Ethylene Acetal, (I), and
 (3<i>S</i>^*^,1'<i>S</i>^*^)-3-Acetoxy-2-(1'-hydroxy-1',2'-dihydrobenzocyclobuten-1'-yl)-2-methylpentane,
 (II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1938
_journal_page_last               1941
_journal_paper_doi               10.1107/S0108270198009895
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C20 H30 O3'
_chemical_formula_moiety         'C20 H30 O3'
_chemical_formula_sum            'C20 H30 O3'
_chemical_formula_weight         318.46
_chemical_name_systematic
;
3-(1'-hydroxy-4'-isopropyl-2',2'-dimethyl-1',2'
-dihydrobenzocyclobuten-1'-yl)-3-mrthyl-2
-butanone ethylene acetal
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'International Tables (Vol. IV)'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.069(5)
_cell_length_b                   9.595(3)
_cell_length_c                   21.624(7)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    298
_cell_measurement_theta_max      31
_cell_measurement_theta_min      1
_cell_volume                     1881.7(13)
_computing_cell_refinement       'DENZO (Mac Science, 1996)'
_computing_data_collection       'XDIP (Mac Science, 1996)'
_computing_data_reduction        'DENZO (Mac Science, 1996)'
_computing_molecular_graphics    'ORTEP (Johnson, 1970)'
_computing_publication_material  'CRYSTAN-GM (Mac Science, 1996)'
_computing_structure_refinement  'CRYSTAN-GM (Mac Science, 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.9323
_diffrn_measured_fraction_theta_max 0.9894
_diffrn_measurement_device_type  'Mac Science DIP3000'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17015
_diffrn_reflns_theta_full        ' 31.00 '
_diffrn_reflns_theta_max         ' 30.20 '
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2449
_refine_ls_R_factor_gt           0.068
_refine_ls_shift/su_max          0.0084
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = exp(sin^2^\q/\l^2^)/(\s^2^(Fo)+0.001(Fo)^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.071
_reflns_number_gt                2449
_reflns_number_total             3154
_reflns_threshold_expression     I>1\s(I)
_cod_data_source_file            oa1055.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      ' P 21 21 21 '
_cod_original_formula_sum        'C20 H30 O3 '
_cod_database_code               2007989