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_2007990
_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          'C16 H22 O3'
_chemical_formula_moiety         'C16 H22 O3'
_chemical_formula_sum            'C16 H22 O3'
_chemical_formula_weight         262.35
_chemical_name_systematic
;
(3S^*^,1'3S^*^)-3-acetoxy-2-(1'-hydroxy-1',2'
-dihydrobenzocyclobuten-1'-yl)-2-methylpentane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'International Tables Vol. IV'
_cell_angle_alpha                85.22(7)
_cell_angle_beta                 88.89(7)
_cell_angle_gamma                77.23(3)
_cell_formula_units_Z            2
_cell_length_a                   7.500(2)
_cell_length_b                   8.505(2)
_cell_length_c                   11.852(5)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    298
_cell_measurement_theta_max      31
_cell_measurement_theta_min      1
_cell_volume                     734.7(4)
_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 0.8832
_diffrn_measured_fraction_theta_max 0.9446
_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  0.030
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7516
_diffrn_reflns_theta_full        ' 31.00 '
_diffrn_reflns_theta_max         ' 30.18 '
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.612
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2819
_refine_ls_R_factor_gt           0.060
_refine_ls_shift/su_max          0.0080
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = exp(10.0sin^2^\q/\l^2^)/(\s^2^(Fo)+0.001(Fo)^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.070
_reflns_number_gt                2819
_reflns_number_total             4417
_reflns_threshold_expression     I>1\s(I)
_cod_data_source_file            oa1055.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
exp(10.0sin^2^\q/\l^2^)/(\s^2^(Fo)+0.001(Fo)^2^)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w =
exp(10.0sin^2^\q/\l^2^)/(\s^2^(Fo)+0.001(Fo)^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      ' P -1 '
_cod_original_formula_sum        'C16 H22 O3 '
_cod_database_code               2007990