Crystallography Open Database

Information card for entry 4517988

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Structure parameters

Formula	C13 H13 N O
Calculated formula	C13 H13 N O
SMILES	O=C1N2c3c([C@H]4[C@@H]2[C@H](C4)CC1)cccc3.O=C1N2c3c([C@@H]4[C@H]2[C@@H](C4)CC1)cccc3
Title of publication	Photocatalytic Intramolecular [2 + 2] Cycloaddition of Indole Derivatives via Energy Transfer: A Method for Late-Stage Skeletal Transformation
Authors of publication	Zhang, Zhijie; Yi, Dong; Zhang, Min; Wei, Jun; Lu, Ji; Yang, Lin; Wang, Jun; Hao, Na; Pan, Xianchao; Zhang, Shiqi; Wei, Siping; Fu, Qiang
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	10149 - 10156
a	8.31074 ± 0.00018 Å
b	13.9007 ± 0.0003 Å
c	8.8665 ± 0.0002 Å
α	90°
β	96.992 ± 0.002°
γ	90°
Cell volume	1016.69 ± 0.04 Å³
Cell temperature	289.9 ± 0.8 K
Ambient diffraction temperature	289.9 ± 0.8 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	0.0584
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1432
Weighted residual factors for all reflections included in the refinement	0.1487
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517988.cif
257054	2020-10-04	cif/ Updating files of 4517987, 4517988 Original log message: Adding full bibliography for 4517987--4517988.cif.	4517988.cif
255662	2020-08-27	cif/ Adding structures of 4517988 via cif-deposit CGI script.	4517988.cif