Crystallography Open Database

Information card for entry 1545900

Preview

Coordinates	1545900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H31 N O2
Calculated formula	C25 H31 N O2
SMILES	c1cccc(c1)[C@@H](C)NC(=O)Oc1c(cccc1[C@@H](C1CC1)C)[C@@H](C1CC1)C
Title of publication	Design, Synthesis, and Evaluation of Novel 2,6-Disubstituted Phenol Derivatives as General Anesthetics.
Authors of publication	Qin, Linlin; Ren, Lei; Wan, Songlin; Liu, Guoliang; Luo, Xinfeng; Liu, Zhenhong; Li, Fangqiong; Yu, Yan; Liu, Jianyu; Wei, Yonggang
Journal of publication	Journal of medicinal chemistry
Year of publication	2017
Journal volume	60
Journal issue	9
Pages of publication	3606 - 3617
a	5.4583 ± 0.0003 Å
b	10.396 ± 0.0006 Å
c	19.0896 ± 0.001 Å
α	90°
β	98.026 ± 0.006°
γ	90°
Cell volume	1072.62 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0727
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1217
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
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
197450 (current)	2017-06-05	cif/ Updating files of 1545900 Original log message: Adding full bibliography for 1545900.cif.	1545900.cif
195872	2017-04-30	cif/ Adding structures of 1545900 via cif-deposit CGI script.	1545900.cif