Crystallography Open Database

Information card for entry 4031810

Preview

Coordinates	4031810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 N2 O4
Calculated formula	C21 H18 N2 O4
SMILES	O/C(=C(\C(=O)OCC)c1n(c2ncccc2)c(=O)ccc1)c1ccccc1
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	10.977 ± 0.005 Å
b	9.936 ± 0.005 Å
c	16.271 ± 0.005 Å
α	90 ± 0.005°
β	100.318 ± 0.005°
γ	90 ± 0.005°
Cell volume	1745.9 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0961
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
177420 (current)	2016-03-04	cif/ Updating files of 4031809, 4031810 Original log message: Adding full bibliography for 4031809--4031810.cif.	4031810.cif
174725	2016-01-22	cif/ Adding structures of 4031810 via cif-deposit CGI script.	4031810.cif