Crystallography Open Database

Information card for entry 2105128

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Structure parameters

Formula	C22 H27 N O3
Calculated formula	C22 H27 N O3
SMILES	OC(=O)c1ccc(cc1)/N=C/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
Title of publication	Relation between photochromic properties and molecular structures in salicylideneaniline crystals
Authors of publication	Johmoto, Kohei; Ishida, Takashi; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji
Journal of publication	Acta Crystallographica Section B
Year of publication	2012
Journal volume	68
Journal issue	3
Pages of publication	297 - 304
a	6.1482 ± 0.0004 Å
b	19.5491 ± 0.0013 Å
c	17.0976 ± 0.0013 Å
α	90°
β	109.453 ± 0.003°
γ	90°
Cell volume	1937.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1058
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1815
Weighted residual factors for all reflections included in the refinement	0.2064
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2105128.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105128.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2105128.cif
61865	2012-07-05	cif/ Adding structures of 2105123, 2105124, 2105125, 2105126, 2105127, 2105128, 2105129, 2105130 via cif-deposit CGI script.	2105128.cif