Crystallography Open Database

Information card for entry 1545876

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Structure parameters

Formula	C23 H20 N2 O3 S
Calculated formula	C23 H20 N2 O3 S
SMILES	s1ccc(c2ccc3N(C4(Oc5ccc(N(=O)=O)cc5C=C4)C(c3c2)(C)C)C)c1
Title of publication	Systematic variation of thiophene substituents in photochromic spiropyrans
Authors of publication	Stefan, Mihaela Corina; Dissanayake, Dushanthi; McCandless, Gregory T.; Biewer, Michael C.
Journal of publication	Photochem. Photobiol. Sci.
Year of publication	2017
a	10.02 ± 0.002 Å
b	11.238 ± 0.003 Å
c	17.984 ± 0.005 Å
α	90°
β	101.851 ± 0.011°
γ	90°
Cell volume	1981.9 ± 0.9 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
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	0.0726
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545876.cif
195777	2017-04-26	cif/ Adding structures of 1545876, 1545877 via cif-deposit CGI script.	1545876.cif