Crystallography Open Database

Information card for entry 7228945

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Structure parameters

Chemical name	MSJ42-11
Formula	C14 H23 N O2
Calculated formula	C14 H23 N O2
SMILES	O[C@@]1(CC[C@H]2C(C)(C)C[C@@H]2N2C(=O)CC[C@@H]12)C
Title of publication	Exploring sesquiterpene alkaloid-like scaffolds via Beckmann-transannular remodelling of beta-caryophyllene
Authors of publication	Ma, Shuang-Jiang; Yu, Jie; Fan, Hua-Fang; Li, Zi-Han; Zhang, An-Ling; Zhang, Qiang
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	64
Pages of publication	40510
a	8.1257 ± 0.0008 Å
b	10.335 ± 0.001 Å
c	16.0543 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1348.2 ± 0.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	296.15 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	0.0422
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228945.cif
199851	2017-08-19	cif/ Adding structures of 7228944, 7228945 via cif-deposit CGI script.	7228945.cif