Crystallography Open Database

Information card for entry 7246496

Preview

Coordinates	7246496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Br N O2
Calculated formula	C14 H12 Br N O2
SMILES	Br[C@@]12O[C@@]3([C@@H](C(=O)N(C3)c3ccccc3)C1)C=C2
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	5.4795 ± 0.0004 Å
b	11.4206 ± 0.0009 Å
c	19.3592 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1211.48 ± 0.16 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	7246496.cif
281970	2023-03-22	cif/ Adding structures of 7246493, 7246494, 7246495, 7246496 via cif-deposit CGI script.	7246496.cif