Tautomerism in Schiff bases. The cases of 2-hydroxy-1-naphthaldehyde and 1-hydroxy-2-naphthaldehyde investigated in solution and the solid state.
Martínez, R Fernando; Avalos, Martín; Babiano, Reyes; Cintas, Pedro; Jiménez, José L; Light, Mark E.; Palacios, Juan C.; Organic & biomolecular chemistry 9 (2011) 8268–8275; doi:10.1039/c1ob06073b

data_7152076
_publ_section_title
;
 Tautomerism in Schiff bases. The cases of 2-hydroxy-1-naphthaldehyde and
 1-hydroxy-2-naphthaldehyde investigated in solution and the solid state.
;
_journal_issue                   24
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8268
_journal_page_last               8275
_journal_paper_doi               10.1039/c1ob06073b
_journal_volume                  9
_journal_year                    2011
_chemical_compound_source        'Pedro Cintas'
_chemical_formula_sum            'C19 H17 N O'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6826(2)
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_cell_length_c                   15.2964(4)
_cell_measurement_reflns_used    7390
_cell_measurement_temperature    120(2)
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_cell_measurement_theta_min      2.91
_cell_volume                     1435.39(7)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics
;
Images generated using CrystalMaker: a crystal and molecular
structures program for Mac and Windows. CrystalMaker Software Ltd,
Oxford, England (www.crystalmaker.com)
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_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
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_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on \k-goniostat'
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_theta_max         25.03
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;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_exptl_crystal_colour            Orange
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.2397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                1374
_reflns_number_total             1470
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1ob06073b.txt
_cod_data_source_block           2010acc1162
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7152076