Crystallography Open Database

Information card for entry 7157729

Preview

Coordinates	7157729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H22 N2 O
Calculated formula	C32 H22 N O
SMILES	O=c1n(c2c3ncccc3ccc2)c(c(c2c1ccc(c2)C)c1ccccc1)c1ccccc1
Title of publication	Rhodium-catalyzed synthesis of substituted isoquinolones <i>via</i> a selective decarbonylation/alkyne insertion cascade of phthalimides.
Authors of publication	Xu, Fen; Zhu, Wen-Jing; Wang, Juan; Ma, Qi; Shen, Li-Jing
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	40
Pages of publication	8219 - 8223
a	9.6741 ± 0.001 Å
b	10.8198 ± 0.0012 Å
c	12.5635 ± 0.0011 Å
α	69.234 ± 0.009°
β	89.878 ± 0.008°
γ	72.178 ± 0.01°
Cell volume	1162.2 ± 0.2 Å³
Cell temperature	295.44 ± 0.1 K
Ambient diffraction temperature	295.44 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1907
Residual factor for significantly intense reflections	0.1657
Weighted residual factors for significantly intense reflections	0.4066
Weighted residual factors for all reflections included in the refinement	0.4291
Goodness-of-fit parameter for all reflections included in the refinement	2.237
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7157729.cif
258961	2020-11-06	cif/ Updating files of 7157729 Original log message: Adding full bibliography for 7157729.cif.	7157729.cif
257204	2020-10-06	cif/ Adding structures of 7157729 via cif-deposit CGI script.	7157729.cif