Crystallography Open Database

Information card for entry 4514187

Preview

Coordinates	4514187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N O
Calculated formula	C22 H23 N O
SMILES	O=C1N(c2c(CC3C1=CC(C3)(C)C)cccc2)Cc1ccccc1
Title of publication	Silver-Catalyzed Intermolecular [3 + 2]/[5 + 2] Annulation of N-Arylpropiolamides with Vinyl Acids: Facile Synthesis of Fused 2H-Benzo[b]azepin-2-ones
Authors of publication	Li, Yang; Hu, Ming; Li, Jin-Heng
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	10
Pages of publication	6757
a	15.4176 ± 0.0016 Å
b	11.3505 ± 0.0012 Å
c	20.247 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3543.2 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0713
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4514187.html