Crystallography Open Database

Information card for entry 7153848

Preview

Coordinates	7153848.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H8 N2 O2
Calculated formula	C10 H8 N2 O2
SMILES	C1(=O)[C@@](c2c(cccc2)N1)(CC#N)O
Title of publication	Organocatalytic asymmetric decarboxylative cyanomethylation of isatins using l-proline derived bifunctional thiourea.
Authors of publication	Pratap Reddy Gajulapalli, V.; Vinayagam, Poopathy; Kesavan, Venkitasamy
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	24
Pages of publication	4186 - 4191
a	5.6964 ± 0.0003 Å
b	12.6163 ± 0.0005 Å
c	12.8565 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	923.96 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
180324 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38.	7153848.cif
116297	2014-06-07	cif/ Updating files of 7153848 Original log message: Adding full bibliography for 7153848.cif.	7153848.cif
114606	2014-05-28	cif/ Adding structures of 7153848 via cif-deposit CGI script.	7153848.cif