Crystallography Open Database

Information card for entry 7246493

Preview

Coordinates	7246493.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N O2
Calculated formula	C14 H13 N O2
SMILES	N1(C(=O)[C@H]2C[C@H]3O[C@@]2(C=C3)C1)c1ccccc1.N1(C(=O)[C@@H]2C[C@@H]3O[C@]2(C=C3)C1)c1ccccc1
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	8.6581 ± 0.0015 Å
b	12.1447 ± 0.0018 Å
c	22.107 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2324.6 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1112
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.1568
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7246493.cif
281970	2023-03-22	cif/ Adding structures of 7246493, 7246494, 7246495, 7246496 via cif-deposit CGI script.	7246493.cif