Crystallography Open Database

Information card for entry 1529469

Preview

Coordinates	1529469.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H35 N O3
Calculated formula	C22 H35 N O3
SMILES	N1[C@H](C[C@@H]([C@@]2(O[C@@H]([C@H]3CC(=CC[C@@H]3C2)C)C(=C\C)\C)O)C1=O)CC(C)C
Title of publication	Pericoannosin A, a Polyketide Synthase-Nonribosomal Peptide Synthetase Hybrid Metabolite with New Carbon Skeleton from the Endophytic Fungus Periconia sp.
Authors of publication	Zhang, Dewu; Tao, Xiaoyu; Chen, Ridao; Liu, Jimei; Li, Li; Fang, Xiaomei; Yu, Liyan; Dai, Jungui
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	17
Pages of publication	4304 - 4307
a	6.212 ± 0.002 Å
b	12.231 ± 0.003 Å
c	28.133 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2137.5 ± 1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0404
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
154787 (current)	2015-09-06	cif/ Updating files of 1529469, 1529470 Original log message: Adding full bibliography for 1529469--1529470.cif.	1529469.cif
153689	2015-08-27	cif/ Adding structures of 1529469 via cif-deposit CGI script.	1529469.cif