Crystallography Open Database

Information card for entry 1571072

Preview

Coordinates	1571072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H25 N O2
Calculated formula	C27 H25 N O2
SMILES	O=C1N(CC2=C1O[C@@H](C[C@@H]2c1ccccc1)c1cc(ccc1)C)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	10.8789 ± 0.0002 Å
b	8.8689 ± 0.0001 Å
c	11.6944 ± 0.0002 Å
α	90°
β	110.898 ± 0.001°
γ	90°
Cell volume	1054.1 ± 0.03 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0324
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1571072.cif
290014	2024-03-01	cif/ Adding structures of 1571072, 1571073, 1571074 via cif-deposit CGI script.	1571072.cif