Crystallography Open Database

Information card for entry 4130832

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Structure parameters

Common name	KK2-168
Chemical name	sarpong124
Formula	C23 H29 N O5
Calculated formula	C23 H29 N O5
SMILES	[C@@]12(CC[C@H]([C@]34[C@H]5C[C@@H]6[C@@]7(C(=O)[C@@]5([C@H](C[C@@H]13)[C@@H]4N(C2)C(=O)OC)C=C6)CO7)OC)C.[C@]12(CC[C@@H]([C@@]34[C@@H]5C[C@H]6[C@]7(C(=O)[C@]5([C@@H](C[C@H]13)[C@H]4N(C2)C(=O)OC)C=C6)CO7)OC)C
Title of publication	Syntheses of Denudatine Diterpenoid Alkaloids: Cochlearenine, N-Ethyl-1α-hydroxy-17-veratroyldictyzine, and Paniculamine.
Authors of publication	Kou, Kevin G. M.; Li, Beryl X.; Lee, Jack C.; Gallego, Gary M.; Lebold, Terry P.; DiPasquale, Antonio G.; Sarpong, Richmond
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	34
Pages of publication	10830 - 10833
a	6.7971 ± 0.0003 Å
b	17.5258 ± 0.0008 Å
c	8.2107 ± 0.0003 Å
α	90°
β	91.635 ± 0.002°
γ	90°
Cell volume	977.7 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0252
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0636
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4130832.cif
241192	2019-11-25	cif/ Adding structures of 4130832 via cif-deposit CGI script.	4130832.cif