Crystallography Open Database

Information card for entry 1571149

Preview

Coordinates	1571149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 Br Cl N2 O
Calculated formula	C14 H15 Br Cl N2 O
SMILES	Brc1ccc2c(n3c(c2C)CN(COC3)CCCl)c1
Title of publication	A multicomponent reaction for modular assembly of indole-fused heterocycles
Authors of publication	Li, Jiaming; Ni, Hao; Zhang, Weiwei; Lai, Zhencheng; Jin, Huimin; Zeng, Linwei; Cui, Sunliang
Journal of publication	Chemical Science
Year of publication	2024
Journal volume	15
Journal issue	14
Pages of publication	5211 - 5217
a	11.4362 ± 0.0006 Å
b	11.6969 ± 0.0006 Å
c	10.4292 ± 0.0006 Å
α	90°
β	96.36 ± 0.002°
γ	90°
Cell volume	1386.51 ± 0.13 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
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	0.0302
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0722
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
290833 (current)	2024-04-05	cif/ Updating files of 1571147, 1571148, 1571149, 1571150 Original log message: Adding full bibliography for 1571147--1571150.cif.	1571149.cif
290346	2024-03-06	cif/ Adding structures of 1571147, 1571148, 1571149, 1571150 via cif-deposit CGI script.	1571149.cif