Crystallography Open Database

Information card for entry 7127389

Preview

Coordinates	7127389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 O2
Calculated formula	C23 H20 O2
SMILES	O1[C@@](c2ccc(c3ccccc3)cc2)(C[C@H](c2ccccc2)C1=O)C.O1[C@](c2ccc(c3ccccc3)cc2)(C[C@@H](c2ccccc2)C1=O)C
Title of publication	Photoinduced umpolung addition of carbonyl compounds with α,β-unsaturated esters enables the polysubstituted γ-lactone formation.
Authors of publication	Gu, Jia-Yi; Zhang, Wei; Jackson, Seth R.; He, Yan-Hong; Guan, Zhi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	87
Pages of publication	13441 - 13444
a	5.97592 ± 0.0001 Å
b	22.3752 ± 0.0005 Å
c	13.3264 ± 0.0003 Å
α	90°
β	97.3628 ± 0.0017°
γ	90°
Cell volume	1767.21 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1353
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
260711 (current)	2021-01-07	cif/ Updating files of 7127389, 7127390 Original log message: Adding full bibliography for 7127389--7127390.cif.	7127389.cif
258208	2020-10-07	cif/ Adding structures of 7127389, 7127390 via cif-deposit CGI script.	7127389.cif