Crystallography Open Database

Information card for entry 7226063

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Structure parameters

Chemical name	Penicimutamide A
Formula	C21 H23 N3 O3
Calculated formula	C21 H23 N3 O3
SMILES	O=C1O[C@]23C[C@@]4([C@@H](C(C)(C)C2=Nc2c3cccc2)C[C@@H]2N(CCC2)C4=O)N1
Title of publication	Penicimutamides A–C: Rare Carbamate-containing Alkaloids from a Mutant of the Marine-derived Penicillium purpurogenum G59
Authors of publication	Li, Chang-Wei; Wu, Chang-Jing; Cui, Cheng-Bin; Xu, Lan-Lan; Cao, Fei; Zhu, Huajie
Journal of publication	RSC Adv.
Year of publication	2016
a	11.3978 ± 0.001 Å
b	14.654 ± 0.0012 Å
c	21.3097 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3559.2 ± 0.5 Å³
Cell temperature	99.8 K
Ambient diffraction temperature	99.8 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	0.0584
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1327
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.5418 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.	7226063.cif
184703	2016-07-28	cif/ Adding structures of 7226063 via cif-deposit CGI script.	7226063.cif