Substrate-controlled divergent synthesis of polycyclic indoloazepines and indolodiazepines via 1,5-hydride shift/7-cyclization cascades.
Liu, Siyuan; Qu, Jingping; Wang, Baomin; Chemical communications (Cambridge, England) 54 (2018) 7928–7931; doi:10.1039/c8cc03804j

data_7121846
_publ_section_title
;
 Substrate-controlled divergent synthesis of polycyclic indoloazepines and
 indolodiazepines via 1,5-hydride shift/7-cyclization cascades.
;
_journal_issue                   57
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7928
_journal_page_last               7931
_journal_paper_doi               10.1039/c8cc03804j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C20 H20 N2'
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_chemical_melting_point          ?
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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_audit_update_record
;
2018-04-03 deposited with the CCDC.
2018-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
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_cell_volume                     1478.33(10)
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_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_l_min       -23
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_diffrn_standards_decay_%        none
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_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.998
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_exptl_absorpt_correction_type   empirical
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_exptl_crystal_density_meas      ?
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0400
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.6688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                2281
_reflns_number_total             2585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc03804j2.cif
_cod_data_source_block           lsy-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121845--7121847.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7121846