Crystallography Open Database

Information card for entry 4513916

Preview

Coordinates	4513916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 N2 O
Calculated formula	C26 H32 N2 O
SMILES	c1(ccccc1)N1C2=C(C(=O)CC(C2)(C)C)CN(C1CCCC)c1ccccc1
Title of publication	Efficient Synthesis of a Series of Novel Octahydroquinazoline-5-ones via a Simple on-Water Urea-Catalyzed Chemoselective Five-Component Reaction.
Authors of publication	Zheng, Sichao; Zhong, Shufang; Chen, Zhipeng; Chen, Wenhua; Zhu, Qiuhua
Journal of publication	ACS combinatorial science
Year of publication	2016
Journal volume	18
Journal issue	8
Pages of publication	475 - 481
a	8.7284 ± 0.0017 Å
b	19.229 ± 0.004 Å
c	27.468 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	4610.2 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1716
Weighted residual factors for all reflections included in the refinement	0.192
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
186251 (current)	2016-09-07	cif/ Updating files of 4513916 Original log message: Adding full bibliography for 4513916.cif.	4513916.cif
184651	2016-07-24	cif/ Adding structures of 4513916 via cif-deposit CGI script.	4513916.cif