Crystallography Open Database

Information card for entry 1553295

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Structure parameters

Formula	C10 H13 N O4
Calculated formula	C10 H13 N O4
SMILES	O=C1NC(=O)[C@@]2(C)[C@H]3O[C@H](CC3)[C@@]12CO
Title of publication	Cantharimide and Its Derivatives from the Blister Beetle Mylabris phalerata Palla.
Authors of publication	Zeng, Yao-Bo; Liu, Xiao-Ling; Zhang, Yi; Li, Chuang-Jun; Zhang, Dong-Ming; Peng, Yao-Zong; Zhou, Xing; Du, Hong-Fei; Tan, Chun-Bing; Zhang, Yu-Yu; Yang, Da-Jian
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	8
Pages of publication	2032 - 2038
a	7.33508 ± 0.00019 Å
b	7.7336 ± 0.0002 Å
c	16.8499 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	955.84 ± 0.04 Å³
Cell temperature	100.3 K
Ambient diffraction temperature	100.3 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1553295.cif
234066	2019-11-23	cif/ Adding structures of 1553295 via cif-deposit CGI script.	1553295.cif