Crystallography Open Database

Information card for entry 1507825

Preview

Coordinates	1507825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N O4
Calculated formula	C12 H13 N O4
SMILES	O=C1O[C@]23C(=C1)[C@@H]1[C@@H](ON4[C@@H]1CC[C@@H]34)[C@H](O)C2
Title of publication	Virosaines A and B, two new birdcage-shaped Securinega alkaloids with an unprecedented skeleton from Flueggea virosa.
Authors of publication	Zhao, Bing-Xin; Wang, Ying; Zhang, Dong-Mei; Huang, Xiao-Jun; Bai, Liang-Liang; Yan, Yan; Chen, Jia-Mei; Lu, Tong-Bu; Wang, Yi-Tao; Zhang, Qing-Wen; Ye, Wen-Cai
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	12
Pages of publication	3096 - 3099
a	10.1645 ± 0.0004 Å
b	8.605 ± 0.0003 Å
c	11.9296 ± 0.0005 Å
α	90°
β	96.541 ± 0.004°
γ	90°
Cell volume	1036.64 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0377
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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