Crystallography Open Database

Information card for entry 7155851

Preview

Coordinates	7155851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H23 Cl N2 O2
Calculated formula	C29 H23 Cl N2 O2
SMILES	Clc1ccc([C@@H]2N(N3[C@@H](Oc4ccccc24)c2c(CC3)cccc2)C(=O)c2ccccc2)cc1.Clc1ccc([C@H]2N(N3[C@H](Oc4ccccc24)c2c(CC3)cccc2)C(=O)c2ccccc2)cc1
Title of publication	Base-Mediated Diastereoselective [4+3] Annulation of in situ Generated ortho-Quinone Methides with C,N-Cyclic Azomethine Imines
Authors of publication	Xu, Jianfeng; Yuan, Shiru; Peng, Jingyi; Miao, Maozhong; Chen, Zhengkai; Ren, Hongjun
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	8.8691 ± 0.0009 Å
b	11.1836 ± 0.0009 Å
c	12.6245 ± 0.0012 Å
α	92.638 ± 0.007°
β	99.87 ± 0.008°
γ	105.055 ± 0.008°
Cell volume	1185.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0866
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1557
Weighted residual factors for all reflections included in the refinement	0.1817
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
200002 (current)	2017-08-30	cif/ Adding structures of 7155851 via cif-deposit CGI script.	7155851.cif