Crystallography Open Database

Information card for entry 7127224

Preview

Coordinates	7127224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 O5
Calculated formula	C13 H12 O5
SMILES	O1C[C@H]2C(=O)OC[C@H]2[C@@H]1c1cc2OCOc2cc1
Title of publication	Enantioselective total synthesis of furofuran lignans <i>via</i> Pd-catalyzed asymmetric allylic cycloadditon of vinylethylene carbonates with 2-nitroacrylates.
Authors of publication	Zhao, Can; Khan, Ijaz; Zhang, Yong Jian
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	82
Pages of publication	12431 - 12434
a	6.6885 ± 0.0003 Å
b	7.1093 ± 0.0003 Å
c	24.188 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1150.15 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0687
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
260721 (current)	2021-01-07	cif/ Updating files of 7127223, 7127224 Original log message: Adding full bibliography for 7127223--7127224.cif.	7127224.cif
256394	2020-09-13	cif/ Adding structures of 7127223, 7127224 via cif-deposit CGI script.	7127224.cif