Crystallography Open Database

Information card for entry 7113580

Preview

Coordinates	7113580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 N O2
Calculated formula	C25 H21 N O2
SMILES	c12ccccc1N([C@@]1([C@H](C2=O)C(=O)c2c([C@H]1c1ccccc1)cccc2)C)C.c12ccccc1N([C@]1([C@@H](C2=O)C(=O)c2c([C@@H]1c1ccccc1)cccc2)C)C
Title of publication	A novel photoreversible photochromic system involving a hydrogen transfer/cyclization sequence
Authors of publication	Lokshin, Vladimir; Valès, Magali; Samat, André; Pèpe, Gérard; Metelitsa, Anatoly; Khodorkovsky, Vladimir
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	16
Pages of publication	2080 - 2081
a	7.382 ± 0.001 Å
b	28.831 ± 0.004 Å
c	9.248 ± 0.001 Å
α	90°
β	97.67 ± 0.001°
γ	90°
Cell volume	1950.6 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1645
Weighted residual factors for all reflections included in the refinement	0.3623
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Duplicate of	7103831
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210635 (current)	2018-09-09	cif/7/ Updating bibliography in entries 7103831, 7113580. Marking entry 7113580 as a duplicate of entry 7103831.	7113580.cif
180249	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/35.	7113580.cif
115141	2014-06-02	cif/ Adding structures of 7113580 via cif-deposit CGI script.	7113580.cif