Crystallography Open Database

Information card for entry 7158264

Preview

Coordinates	7158264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H14 Br N O3
Calculated formula	C9 H14 Br N O3
SMILES	BrC(=C\N1CCOCC1)/C(=O)OCC
Title of publication	Solvent-controlled two-step one-pot syntheses of α-X (X = Br or Cl) enamino ketones/esters and 3-(2,5-dioxopyrrolidin-1-yl)acrylate by using terminal carbonyl alkynes.
Authors of publication	Chen, Xiao Yun; Yuan, Shuxia; Chen, Yan; Sun, Chenyang; Tang, Yaonan; Chen, Guang; Zhu, Baocheng; Chen, Kaiwei; Zheng, Shaojun; Cheng, Xiaofang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	36
Pages of publication	7914 - 7919
a	4.5418 ± 0.0003 Å
b	10.9707 ± 0.0007 Å
c	11.8989 ± 0.0006 Å
α	109.638 ± 0.004°
β	92.037 ± 0.004°
γ	101.081 ± 0.005°
Cell volume	544.76 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0451
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
269778 (current)	2021-10-06	cif/ Updating files of 7158264 Original log message: Adding full bibliography for 7158264.cif.	7158264.cif
268197	2021-08-25	cif/ Adding structures of 7158264 via cif-deposit CGI script.	7158264.cif