Crystallography Open Database

Information card for entry 7227085

Preview

Coordinates	7227085.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(2'-hydroxybenzylidene)nopinone
Formula	C16 H18 O2
Calculated formula	C16 H18 O2
SMILES	C(=C\1C(=O)[C@@H]2C([C@H](C1)C2)(C)C)\c1c(O)cccc1
Title of publication	Synthesis, optical properties, and acid-base indicating performance of novel ketene hydroxybenzylidene nopinone derivatives
Authors of publication	Yang, Jinlai; Xu, Xu; Yang, Yiqin; Rui, Jian; Zhang, Yan; Kuang, Hongbo; Wang, Shifa; Wu, Liangru
Journal of publication	RSC Adv.
Year of publication	2016
a	8.938 ± 0.004 Å
b	11.742 ± 0.005 Å
c	12.745 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1337.6 ± 1 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	3
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	0.0561
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
206489 (current)	2018-02-18	cif/7 Fixing some Z values and formulae	7227085.cif
188396	2016-11-11	cif/ Adding structures of 7227085 via cif-deposit CGI script.	7227085.cif