Crystallography Open Database

Information card for entry 1516007

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Structure parameters

Formula	C28 H31 N5 O5
Calculated formula	C28 H31 N5 O5
SMILES	O[C@@]1([C@@H]2NC(C(=O)N2c2c1cccc2)(C)C)C[C@H]1n2c(nc3c(cccc3)c2=O)C(=C(C)C)NC1=O.OC
Title of publication	Antiviral alkaloids produced by the mangrove-derived fungus Cladosporium sp. PJX-41.
Authors of publication	Peng, Jixing; Lin, Tao; Wang, Wei; Xin, Zhihong; Zhu, Tianjiao; Gu, Qianqun; Li, Dehai
Journal of publication	Journal of natural products
Year of publication	2013
Journal volume	76
Journal issue	6
Pages of publication	1133 - 1140
a	12.4363 ± 0.0002 Å
b	13.6529 ± 0.0002 Å
c	15.6264 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2653.23 ± 0.07 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0437
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516007.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516007.cif
113211	2014-05-08	cif/ Adding structures of 1516007 via cif-deposit CGI script.	1516007.cif