Crystallography Open Database

Information card for entry 1545877

Preview

Structure parameters

Formula	C23 H19 Br N2 O3 S
Calculated formula	C23 H19 Br N2 O3 S
SMILES	Brc1sccc1c1cc2c(N(C3(Oc4ccc(N(=O)=O)cc4C=C3)C2(C)C)C)cc1
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	19.967 ± 0.007 Å
b	11.759 ± 0.003 Å
c	8.67 ± 0.002 Å
α	90°
β	94.66 ± 0.018°
γ	90°
Cell volume	2028.9 ± 1 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
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	0.0803
Weighted residual factors for significantly intense reflections	0.1859
Weighted residual factors for all reflections included in the refinement	0.2001
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1545877.cif
195777	2017-04-26	cif/ Adding structures of 1545876, 1545877 via cif-deposit CGI script.	1545877.cif