Crystallography Open Database

Information card for entry 1562298

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Structure parameters

Formula	C22 H23 N O3
Calculated formula	C22 H23 N O3
SMILES	O(c1cc2CC(/C(c2c(c1OC)C)=C1\C(=O)N(c2ccccc12)C)C)C
Title of publication	Effect of charge-transfer enhancement on the efficiency and rotary mechanism of an oxindole-based molecular motor
Authors of publication	Pooler, Daisy Rose Sherwood; Pierron, Robin; Crespi, Stefano; Costil, Romain; Pfeifer, Lukas; Léonard, Jérémie; Olivucci, Massimo; Feringa, Ben L.
Journal of publication	Chemical Science
Year of publication	2021
a	17.998 ± 0.0005 Å
b	9.6252 ± 0.0002 Å
c	20.8083 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3604.71 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1562298.cif
264709	2021-04-30	cif/ Adding structures of 1562298 via cif-deposit CGI script.	1562298.cif