Crystallography Open Database

Information card for entry 4038037

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Structure parameters

Formula	C17 H15 N O3
Calculated formula	C17 H15 N O3
SMILES	N1C(=O)[C@H]2CCCC[C@H]2C2=C1C(=O)c1c(C2=O)cccc1.N1C(=O)[C@@H]2CCCC[C@@H]2C2=C1C(=O)c1c(C2=O)cccc1
Title of publication	Photoelectrocyclization Reactions of Amidonaphthoquinones.
Authors of publication	Yin, Jinya; Landward, Michael B.; Rainier, Jon Douglas
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	10.6981 ± 0.0013 Å
b	5.3875 ± 0.0006 Å
c	22.901 ± 0.003 Å
α	90°
β	100.847 ± 0.003°
γ	90°
Cell volume	1296.3 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0536
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038037.cif
249094	2020-03-06	cif/ Adding structures of 4038037 via cif-deposit CGI script.	4038037.cif