Crystallography Open Database

Information card for entry 4514438

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Structure parameters

Formula	C17 H25 N O
Calculated formula	C17 H25 N O
SMILES	N1(C(=O)[C@@H]([C@H](C1)C=C)C)C12CC3CC(C1)CC(C2)C3.N1(C(=O)[C@H]([C@@H](C1)C=C)C)C12CC3CC(C1)CC(C2)C3
Title of publication	H· Transfer-Initiated Synthesis of γ-Lactams: Interpretation of Cycloisomerization and Hydrogenation Ratios
Authors of publication	Lorenc, Chris; Vibbert, Hunter B.; Yao, Chengbo; Norton, Jack R.; Rauch, Michael
Journal of publication	ACS Catalysis
Year of publication	2019
Pages of publication	10294
a	11.5032 ± 0.0011 Å
b	10.3652 ± 0.001 Å
c	12.7281 ± 0.0012 Å
α	90°
β	102.844 ± 0.0014°
γ	90°
Cell volume	1479.6 ± 0.2 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	4
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	0.0968
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.2205
Weighted residual factors for all reflections included in the refinement	0.2412
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
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.	4514438.cif
219540	2019-10-28	cif/ Adding structures of 4514438 via cif-deposit CGI script.	4514438.cif