Crystallography Open Database

Information card for entry 7225035

Preview

Coordinates	7225035.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Sporulosines A (1) and B (2)
Formula	C15 H21 N O2
Calculated formula	C15 H21 N O2
SMILES	O1[C@]2(NC(=O)[C@H](C2)C)C[C@@]2([C@H]3CCC(=C)[C@@H]2C3)C1.O1[C@@]2(NC(=O)[C@H](C2)C)C[C@]2([C@H]3C[C@@H]2CCC3=C)C1
Title of publication	Sporulaminals A and B: a pair of unusual epimeric spiroaminal derivatives from a marine-derived fungus Paraconiothyrium sporulosum YK-03
Authors of publication	Zhang, Li-Hua; Feng, Bao-Min; Chen, Gang; Li, Sheng-Ge; Sun, Yi; Wu, Hong-Hua; Bai, Jiao; Hua, Hui-Ming; Wang, Hai-Feng; Pei, Yue-Hu
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	48
Pages of publication	42361
a	12.3508 ± 0.0003 Å
b	12.2285 ± 0.0003 Å
c	17.9527 ± 0.0003 Å
α	90°
β	94.4756 ± 0.0018°
γ	90°
Cell volume	2703.16 ± 0.1 Å³
Cell temperature	102.5 K
Ambient diffraction temperature	102.5 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
182400 (current)	2016-04-29	cif/ Adding structures of 7225035 via cif-deposit CGI script.	7225035.cif