Strategic design of a 2,6-disubstituted pyridine-based probe having hard-soft centers: responsive divergence from one core
Mohan Das, Krishna; Pal, Adwitiya; Goswami, Bappaditya; Adarsh, Nayarassery N.; Thakur, Arunabha; New Journal of Chemistry 46 (2022) 12103–12119; doi:10.1039/D2NJ02246J

data_7061549
_publ_section_title
;
 Strategic design of a 2,6-disubstituted pyridine-based probe having
 hard-soft centers: responsive divergence from one core
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12103
_journal_page_last               12119
_journal_paper_doi               10.1039/D2NJ02246J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C27 H21 N5 O4'
_chemical_formula_sum            'C27 H21 N5 O4'
_chemical_formula_weight         479.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-05-22
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-05-22 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Microfocal D8 venture Bruker APEX 3'
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_diffrn_source                   'fine-focus sealed tube'
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+3.2374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
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_reflns_number_gt                2043
_reflns_number_total             2588
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 7061549.cif.'
_cod_original_cell_volume        2337.9(3)
_cod_database_code               7061549
_shelx_shelxl_version_number     2018/3
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), N2(H2A), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11)
2.c :
 C14(H14)
;
_shelx_res_checksum              16111
_olex2_submission_special_instructions 'No special instructions were received'