Crystallography Open Database

Information card for entry 1555038

Preview

Coordinates	1555038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H13 N5 O4
Calculated formula	C9 H13 N5 O4
SMILES	O=C1N(NC2(N(C(=O)N(C2=O)C)C)C(=O)N1C)C
Title of publication	A unique spiro-β-triazinedione-γ-hydantoin type alkaloid with antiviral activity against tobacco mosaic virus from Streptomyces gamaensis
Authors of publication	Guo, Xiaowei; Wang, Jidong; Su, Can; Liu, Chongxi; Ma, Xiao-Yan; Yu, Zhiyin; Li, Jiansong; Wang, Xiangjing; Xiang, Wensheng; Huang, Sheng-Xiong
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	18
Pages of publication	3215
a	8.3117 ± 0.0002 Å
b	17.2043 ± 0.0004 Å
c	8.3018 ± 0.0002 Å
α	90°
β	103.231 ± 0.001°
γ	90°
Cell volume	1155.62 ± 0.05 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	0.674
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238286 (current)	2019-11-24	cif/ Adding structures of 1555038 via cif-deposit CGI script.	1555038.cif