Crystallography Open Database

Information card for entry 1555294

Preview

Coordinates	1555294.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N3 O3 S
Calculated formula	C14 H13 N3 O3 S
SMILES	S1[C@]2(N(C(=O)[C@@H]([C@]31c1ccccc1NC3=O)NC2=O)C)C.S1[C@@]2(N(C(=O)[C@H]([C@@]31c1ccccc1NC3=O)NC2=O)C)C
Title of publication	Pseudellones A-C, Three Alkaloids from the Marine-Derived Fungus Pseudallescheria ellipsoidea F42-3.
Authors of publication	Liu, Wei; Li, Hou-Jin; Xu, Meng-Yang; Ju, Ying-Chen; Wang, Lai-You; Xu, Jun; Yang, De-Po; Lan, Wen-Jian
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	21
Pages of publication	5156 - 5159
a	8.9685 ± 0.0001 Å
b	11.8374 ± 0.0001 Å
c	12.3725 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1313.51 ± 0.02 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238441 (current)	2019-11-24	cif/ Adding structures of 1555294 via cif-deposit CGI script.	1555294.cif