Crystallography Open Database

Information card for entry 4028661

Preview

Coordinates	4028661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 N O5
Calculated formula	C25 H23 N O5
SMILES	o1c2c(c(=O)c3c1cccc3)CO[C@H](C2)c1cn(c2c1cccc2)C(=O)OC(C)(C)C
Title of publication	Chiral Tertiary Amine Thiourea-Catalyzed Asymmetric Inverse-Electron-Demand Diels-Alder Reaction of Chromone Heterodienes Using 3-Vinylindoles as Dienophiles
Authors of publication	Zhijie Mao; Aijun Lin; Yan Shi; Haibin Mao; Weipeng Li; Yixiang Cheng; Chengjian Zhu
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10233 - 10239
a	9.5226 ± 0.0007 Å
b	7.2796 ± 0.0006 Å
c	14.9337 ± 0.0011 Å
α	90°
β	98.656 ± 0.003°
γ	90°
Cell volume	1023.42 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0321
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178465 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86.	4028661.cif
94860	2014-01-28	cif/ Adding structures of 4028661 via cif-deposit CGI script.	4028661.cif