Crystallography Open Database

Information card for entry 1553296

Preview

Coordinates	1553296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H11 N O3
Calculated formula	C9 H11 N O3
SMILES	O=C1NC(=O)[C@]2([C@@H]1[C@H]1O[C@@H]2CC1)C
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	5.376 ± 0.0005 Å
b	11.9366 ± 0.0011 Å
c	13.1122 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	841.43 ± 0.14 Å³
Cell temperature	104.3 K
Ambient diffraction temperature	104.3 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	0.0373
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234068 (current)	2019-11-23	cif/ Adding structures of 1553296 via cif-deposit CGI script.	1553296.cif