Double Ring-Closing Approach for the Synthesis of 2,3,6,7-Substituted Anthracene Derivatives.
Meindl, Birgit; Pfennigbauer, Katharina; Stöger, Berthold; Heeney, Martin J.; Glöcklhofer, Florian; The Journal of organic chemistry  (2020) –; doi:10.1021/acs.joc.0c00826

data_4038462
_publ_section_title
;
 Double Ring-Closing Approach for the Synthesis of 2,3,6,7-Substituted
 Anthracene Derivatives.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00826
_journal_year                    2020
_chemical_formula_sum            'C22 H30 O6'
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'Jana2006 Version : 18/06/2017'
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_cell_angle_beta                 102.049(2)
_cell_angle_gamma                90
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_cell_length_c                   13.2815(5)
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_cell_measurement_temperature    100
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_cell_measurement_theta_min      3.14
_cell_volume                     1022.38(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2016)'
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_computing_data_reduction        'SAINT-Plus (Bruker, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_structure_refinement  'Jana 2006 (Pet\<r\'i\<cek et al., 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w- and \f-scans'
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7705
_diffrn_reflns_theta_full        30.24
_diffrn_reflns_theta_max         30.24
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.091
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_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         2985
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0097
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                2351
_reflns_number_total             2985
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jo0c00826_si_002.cif
_cod_data_source_block           dialdehyde_diacetal
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4038462