Crystallography Open Database

Information card for entry 4031809

Preview

Coordinates	4031809.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N2 O5
Calculated formula	C16 H16 N2 O5
SMILES	O=C(OC)C(c1n(c2ncccc2)c(=O)c(C)cc1)C(=O)OC
Title of publication	C6-Selective Direct Alkylation of Pyridones with Diazo Compounds under Rh(III)-Catalyzed Mild Conditions.
Authors of publication	Das, Debapratim; Biswas, Aniruddha; Karmakar, Ujjwal; Chand, Santanu; Samanta, Rajarshi
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	3
Pages of publication	842 - 848
a	8.008 ± 0.005 Å
b	9.026 ± 0.005 Å
c	10.852 ± 0.005 Å
α	94.666 ± 0.005°
β	99.028 ± 0.005°
γ	100.641 ± 0.005°
Cell volume	756.4 ± 0.7 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 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	0.0716
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1528
Weighted residual factors for all reflections included in the refinement	0.1653
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
177420 (current)	2016-03-04	cif/ Updating files of 4031809, 4031810 Original log message: Adding full bibliography for 4031809--4031810.cif.	4031809.cif
174724	2016-01-22	cif/ Adding structures of 4031809 via cif-deposit CGI script.	4031809.cif