Crystallography Open Database

Information card for entry 7128483

Preview

Coordinates	7128483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 O2
Calculated formula	C21 H24 O2
SMILES	O1[C@@]([C@H](/C=C\C=C)c2ccccc2)(C=CC1=O)C1CCCCC1
Title of publication	Access to chiral γ-butenolides via palladium-catalyzed asymmetric allylic C-H alkylation of 1,4-dienes.
Authors of publication	Dai, Zhen-Yao; Wang, Pu-Sheng; Gong, Liu-Zhu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	55
Pages of publication	6748 - 6751
a	6.554 ± 0.0003 Å
b	16.2084 ± 0.0007 Å
c	16.8478 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1789.74 ± 0.14 Å³
Cell temperature	280 ± 2 K
Ambient diffraction temperature	280.63 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268507 (current)	2021-09-06	cif/ Updating files of 7128483, 7128484 Original log message: Adding full bibliography for 7128483--7128484.cif.	7128483.cif
266404	2021-06-12	cif/ Adding structures of 7128483, 7128484 via cif-deposit CGI script.	7128483.cif