Indium(iii)-catalyzed solvent-free multicomponent [2 + 2 + 1 + 1]-annulation to polycyclic functionalized fused pyridines as potential optical chemosensors
Jamshaid, Sana; Mohandoss, Sonaimuthu; Lee, Yong Rok; Green Chemistry 23 (2021) 5113–5119; doi:10.1039/D1GC01332G

data_7243035
_publ_section_title
;
 Indium(iii)-catalyzed solvent-free multicomponent [2 + 2 + 1 +
 1]-annulation to polycyclic functionalized fused pyridines as potential
 optical chemosensors
;
_journal_issue                   14
_journal_name_full               'Green Chemistry'
_journal_page_first              5113
_journal_page_last               5119
_journal_paper_doi               10.1039/D1GC01332G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C23 H21 N'
_chemical_formula_sum            'C23 H21 N'
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_chemical_melting_point          513
_chemical_name_systematic
5,6,7,9,10,11-Hexahydrobenzo[6,7]cyclohepta[1,2-b]benzo[6,7]cyclohepta[2,1-e]pyridine
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
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;
2021-04-14 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      223(2)
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_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_l_min       -11
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_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7457
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       rod
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'Re-crystallisation from solvent: Hexane/EtOAc'
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_refine_ls_number_reflns         2066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.5458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1613
_reflns_number_total             2066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1gc01332g2.cif
_cod_data_source_block           Lee-B
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 

 Adding full bibliography for 7243033--7243035.cif.
;
_cod_database_code               7243035
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              53541
_shelx_hkl_checksum              89282