Crystallography Open Database

Information card for entry 4034620

Preview

Coordinates	4034620.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-methylisatin
Chemical name	1-methylindole-2,3-dione
Formula	C9 H7 N O2
Calculated formula	C9 H7 N O2
SMILES	C1(=O)C(=O)c2ccccc2N1C
Title of publication	Electrosynthesis of N-Methylisatin.
Authors of publication	Martínez Suárez, Jaime F; Caram, José A; Echeverría, Gustavo A; Piro, Oscar E.; Gennaro, Ana M.; Mirífico, María V
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	11
Pages of publication	6879 - 6885
a	8.33461 ± 0.00016 Å
b	10.798 ± 0.0002 Å
c	17.6151 ± 0.0003 Å
α	90°
β	103.262 ± 0.0019°
γ	90°
Cell volume	1543.03 ± 0.05 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
223098 (current)	2019-11-04	cif/ Adding structures of 4034620 via cif-deposit CGI script.	4034620.cif