Crystallography Open Database

Information card for entry 4514186

Preview

Coordinates	4514186.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5'-amino-1,2'-dimethyl-1',2,3'-trioxo-1',2',3',7a'-tetrahydrospiro [indoline-3,7'-pyrrolo[1,2-<i>c</i>]imidazole]-6'-carbonitrile
Formula	C16 H13 N5 O3
Calculated formula	C16 H13 N5 O3
SMILES	N12C(=O)N(C(=O)[C@@H]2[C@@]2(C(=C1N)C#N)C(=O)N(c1c2cccc1)C)C.N12C(=O)N(C(=O)[C@H]2[C@]2(C(=C1N)C#N)C(=O)N(c1c2cccc1)C)C
Title of publication	"In Water": Organocatalyzed Diastereoselective Multicomponent Reactions toward 2-Azapyrrolizidine Alkaloid Scaffolds.
Authors of publication	Rajarathinam, Balakrishnan; Kumaravel, Kandhasamy; Vasuki, Gnanasambandam
Journal of publication	ACS combinatorial science
Year of publication	2017
Journal volume	19
Journal issue	7
Pages of publication	455 - 463
a	10.6055 ± 0.0004 Å
b	14.1632 ± 0.0005 Å
c	20.1734 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3030.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1072
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200225 (current)	2017-09-06	cif/ Adding structures of 4514186 via cif-deposit CGI script.	4514186.cif