Crystallography Open Database

Information card for entry 7127225

Preview

Coordinates	7127225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 N2 O8
Calculated formula	C25 H22 N2 O8
SMILES	O(C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)c1c(C2=C3[C@@H]([C@H](C2=O)CC(=O)C)CCCC3)cccc1.O(C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)c1c(C2=C3[C@H]([C@@H](C2=O)CC(=O)C)CCCC3)cccc1
Title of publication	Cut and sew: benzofuran-ring-opening enabled cyclopentenone ring formation.
Authors of publication	Wang, Kai; Jiang, Chenghao; Zhang, Zhenming; Han, Chunyu; Wang, Xuewei; Li, Yaping; Chen, Kaiting; Zhao, Junfeng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	84
Pages of publication	12817 - 12820
a	8.1947 ± 0.0004 Å
b	22.1997 ± 0.0008 Å
c	12.9203 ± 0.0005 Å
α	90°
β	102.07 ± 0.004°
γ	90°
Cell volume	2298.5 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0675
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1504
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260691 (current)	2021-01-07	cif/ Updating files of 7127225 Original log message: Adding full bibliography for 7127225.cif.	7127225.cif
256412	2020-09-15	cif/ Adding structures of 7127225 via cif-deposit CGI script.	7127225.cif