Crystallography Open Database

Information card for entry 4034686

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Coordinates	4034686.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Y2
Formula	C31 H22 N O3
Calculated formula	C30 H22 N2 O3
SMILES	O(C(=O)C1c2c(c3c4n(C1=O)ccc4ccc3)ccc(N(c1ccccc1)c1ccccc1)c2)C
Title of publication	Synthesis of seven-membered azepino[3,2,1-hi]indoles via rhodium-catalyzed regioselectively C-H activation/DBU-catalyzed intramolecualr amidation of 7-phenylindoles in one pot.
Authors of publication	Yuan, Yumeng; Pan, Guoshuai; Zhang, Xiaofeng; Li, Buhong; Xiang, Shengchang; Huang, Qiufeng
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	8.9419 ± 0.0003 Å
b	28.4755 ± 0.0006 Å
c	9.9467 ± 0.0003 Å
α	90°
β	116.669 ± 0.004°
γ	90°
Cell volume	2263.24 ± 0.14 Å³
Cell temperature	294.53 ± 0.1 K
Ambient diffraction temperature	294.53 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
224704 (current)	2019-11-08	cif/ Adding structures of 4034686 via cif-deposit CGI script.	4034686.cif