Crystallography Open Database

Information card for entry 1515178

Preview

Coordinates	1515178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 O5
Calculated formula	C23 H22 O5
SMILES	O[C@@H]1[C@]23C=C([C@](C1)(C[C@@H]2Oc1c(c2ccccc2cc1)C3=O)C)C(=O)OCC
Title of publication	Asymmetric Diels‒Alder reaction of β,β-disubstituted enals and chromone-fused dienes: construction of collections with high molecular complexity and skeletal diversity
Authors of publication	Li, Jun-Long; Zhou, Si-Li; Chen, Peng-Qiao; Dong, Lin; Liu, Tian-Yu; Chen, Ying-Chun
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	6
Pages of publication	1879
a	7.7512 ± 0.0003 Å
b	8.1381 ± 0.0003 Å
c	8.4256 ± 0.0003 Å
α	69.558 ± 0.003°
β	79.669 ± 0.003°
γ	74.031 ± 0.003°
Cell volume	476.75 ± 0.03 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0279
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0737
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515178.cif
110893	2014-04-20	cif/ Adding structures of 1515178 via cif-deposit CGI script.	1515178.cif