Crystallography Open Database

Information card for entry 1552163

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Structure parameters

Formula	C17 H17 N O4
Calculated formula	C17 H17 N O4
SMILES	COc1cc2ccc(cc2cc1)[C@]1(C(=O)N(C(=O)C1)OC)C
Title of publication	Cu-catalyzed Oxygenation of Alkene-tethered Amides with O2 via Unactivated C=C Bond Cleavage: A Direct Approach to Cyclic Imides
Authors of publication	Li, Junhua; Wei, Jialiang; Zhu, Bencong; Wang, Teng; Jiao, Ning
Journal of publication	Chemical Science
Year of publication	2019
a	6.2462 ± 0.0005 Å
b	7.5477 ± 0.0006 Å
c	31.123 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1467.28 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552163.cif
217442	2019-08-07	cif/ Adding structures of 1552163 via cif-deposit CGI script.	1552163.cif