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_7238074
_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            'C17 H24 O3'
_chemical_formula_weight         276.38
_chemical_name_systematic
;
(3S^*^,1'R^*^)-3-Acetoxy-2-(1'-hydroxy-1',2'-dihydrobenzocyclobuten-1'-yl)-2
,4-dimethylpentane
;
_space_group_IT_number           4
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_cell_angle_alpha                90.00(0)
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_cell_length_b                   25.218(2)
_cell_length_c                   12.298(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    298
_cell_volume                     3134.2(6)
_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       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30159
_diffrn_reflns_theta_max         ' 28.46 '
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' cube '
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.364
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     415
_refine_ls_number_reflns         2941
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.0404
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.071
_reflns_number_observed          2941
_reflns_number_total             8447
_reflns_observed_criterion       I>3sigma(I)
_cod_data_source_file            a908326j.txt
_cod_data_source_block           3
_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        3134.2(2)
_cod_original_sg_symbol_H-M      ' P 21/n '
_cod_original_formula_sum        ' C17 H24 O3 '
_cod_database_code               7238074
_diffrn_reflns_total             6743