Crystallography Open Database

Information card for entry 1555293

Preview

Coordinates	1555293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H7 N O2
Calculated formula	C9 H7 N O2
SMILES	O=C(O)c1c2ccccc2[nH]c1
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	4.4189 ± 0.00005 Å
b	10.48312 ± 0.00013 Å
c	16.03096 ± 0.00017 Å
α	90°
β	95.3299 ± 0.001°
γ	90°
Cell volume	739.405 ± 0.015 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
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
238440 (current)	2019-11-24	cif/ Adding structures of 1555293 via cif-deposit CGI script.	1555293.cif