Crystallography Open Database

Information card for entry 1571073

Preview

Coordinates	1571073.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H23 N O2
Calculated formula	C26 H23 N O2
SMILES	O=C1N(CC2=C1O[C@@H](C[C@@H]2c1ccccc1)c1ccccc1)Cc1ccccc1
Title of publication	Iron<sup>III</sup>-catalyzed asymmetric inverse-electron-demand hetero-Diels-Alder reaction of dioxopyrrolidines with simple olefins.
Authors of publication	Zhan, Tangyu; Zhou, Liang; Zhou, Yuqiao; Yang, Bingqian; Feng, Xiaoming; Liu, Xiaohua
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	13
Pages of publication	4797 - 4803
a	6.0177 ± 0.0001 Å
b	14.5243 ± 0.0003 Å
c	23.7109 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2072.4 ± 0.07 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.0382
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
290845 (current)	2024-04-05	cif/ Updating files of 1571072, 1571073, 1571074 Original log message: Adding full bibliography for 1571072--1571074.cif.	1571073.cif
290014	2024-03-01	cif/ Adding structures of 1571072, 1571073, 1571074 via cif-deposit CGI script.	1571073.cif