Crystallography Open Database

Information card for entry 7246494

Preview

Coordinates	7246494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Cl N O2
Calculated formula	C14 H12 Cl N O2
SMILES	Clc1ccc(N2C(=O)[C@H]3C[C@H]4O[C@@]3(C=C4)C2)cc1.Clc1ccc(N2C(=O)[C@@H]3C[C@@H]4O[C@]3(C=C4)C2)cc1
Title of publication	Synthesis of renewable isoindolines from bio-based furfurals
Authors of publication	Xu, Feng; Li, Zao; Zhang, Li-Long; Liu, Shengqi; Li, Hu; Liao, Yuhe; Yang, Song
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	8
Pages of publication	3297 - 3305
a	13.6538 ± 0.0011 Å
b	9.0781 ± 0.0008 Å
c	10.6852 ± 0.0009 Å
α	90°
β	108.522 ± 0.004°
γ	90°
Cell volume	1255.83 ± 0.19 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0832
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
283360 (current)	2023-05-05	cif/ Updating files of 7246493, 7246494, 7246495, 7246496 Original log message: Adding full bibliography for 7246493--7246496.cif.	7246494.cif
281970	2023-03-22	cif/ Adding structures of 7246493, 7246494, 7246495, 7246496 via cif-deposit CGI script.	7246494.cif