Exploration of relative π-electron localization in naphthalene aromatic rings by C–H⋯π interactions: experimental evidence, computational criteria, and database analysis
Samie, Ali; Salimi, Alireza; Garrison, Jered C.; CrystEngComm 21 (2019) 6432–; doi:10.1039/C9CE00929A

data_7234152
_publ_section_title
;
 Exploration of relative \p-electron localization in naphthalene aromatic
 rings by C--H&#x22EF;\p interactions: experimental evidence,
 computational criteria, and database analysis
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              6432
_journal_paper_doi               10.1039/C9CE00929A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C16 H11 N O2'
_chemical_formula_sum            'C16 H11 N O2'
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_chemical_name_systematic        '1-naphtyl pyridine-2-carboxylate'
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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_audit_update_record
;
2018-11-18 deposited with the CCDC.    2019-09-23 downloaded from the CCDC.
;
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'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
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'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
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'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
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_diffrn_measurement_device_type  Molybdenum
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'Re-crystallisation from solvent: Hexane and Ethyl Acetate'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1655P)^2^+0.8503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             2545
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 7234149--7234152.cif.'
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