Crystallography Open Database

Information card for entry 4023068

Preview

Structure parameters

Formula	C25 H30 N2 O5
Calculated formula	C25 H30 N2 O5
SMILES	COc1ccc(cc1)N1CN(c2ccc(cc2)OC)CC2(C(=O)CCC3(C2)OCCO3)C1
Title of publication	New Light on an Old Story: Facile and Efficient Synthesis of 1,3-Diaryl-5-spirohexahydro- pyrimidines via a Six-Molecule, Three-Component Mannich-Type Reaction
Authors of publication	Hai-Long Wei; Ze-Yi Yan; Yan-Ning Niu; Gao-Qiang Li; Yong-Min Liang
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	8600 - 8603
a	9.0254 ± 0.0008 Å
b	10.636 ± 0.001 Å
c	11.5572 ± 0.001 Å
α	90°
β	95.432 ± 0.001°
γ	90°
Cell volume	1104.44 ± 0.17 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	0.827
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4023068.html