Thermal reaction of diastereomeric benzocyclobutenols. Evidence for reversible opening of 1,2-dihydrobenzocyclobutenols to hydroxy-o-xylylenes
Kawata, Etsuya; Saito, Masaichi; Yoshioka, Michikazu; Journal of the Chemical Society, Perkin Transactions 1  (2000) 1015–; doi:10.1039/a908326j

data_7238072
_publ_section_title
;
 Thermal reaction of diastereomeric benzocyclobutenols. Evidence for
 reversible opening of 1,2-dihydrobenzocyclobutenols to
 hydroxy-o-xylylenes
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1015
_journal_paper_doi               10.1039/a908326j
_journal_year                    2000
_chemical_formula_sum            'C15 H22 O2'
_chemical_formula_weight         234.37
_chemical_name_systematic
;
(3R^*^,1'S^*^)-2-(1'-hydroxy-1',2'-dihydrobenzocyclobuten-1'-yl)-2,4-dimethyl-
pentan-3-ol
;
_space_group_IT_number           19
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_space_group_name_H-M_alt        'P 21 21 21'
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_cell_angle_alpha                90.00(0)
_cell_angle_beta                 90.00(0)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4
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_cell_length_b                   12.514(1)
_cell_length_c                   14.297(1)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    298
_cell_volume                     1410.55(17)
_diffrn_measurement_device       ' MacScience DIP3000 '
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         ' 28.91 '
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' cube '
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     242
_refine_ls_number_reflns         1747
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          5.3552
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.062
_reflns_number_observed          1747
_reflns_number_total             2087
_reflns_observed_criterion       I>sigma(I)
_cod_data_source_file            a908326j.txt
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value ' none ' was changed
to 'none' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_hydrogen_treatment' value ' refxyz ' was
changed to 'refxyz' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1410.6(2)
_cod_original_sg_symbol_H-M      ' P 21 21 21 '
_cod_original_formula_sum        ' C15 H22 O2 '
_cod_database_code               7238072
_diffrn_reflns_total             2087