Crystallography Open Database

Information card for entry 2236767

Preview

Coordinates	2236767.cif
Structure factors	2236767.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Methyl (3<i>S</i>,3'<i>R</i>)-1-methyl-2,2''-dioxo-1',2',3',5',6',7',8',8a'- octahydrodispiro[indoline-3,2'-indolizine-3',3''-indoline]-1'-carboxylate
Formula	C25 H25 N3 O4
Calculated formula	C25 H25 N3 O4
SMILES	C1CCC[C@@H]2[C@H]([C@]3([C@]4(c5ccccc5NC4=O)N12)c1ccccc1N(C3=O)C)C(=O)OC.C1CCC[C@H]2[C@@H]([C@@]3([C@@]4(c5ccccc5NC4=O)N12)c1ccccc1N(C3=O)C)C(=O)OC
Title of publication	Methyl (3<i>S</i>,3'<i>R</i>)-1-methyl-2,2''-dioxo-1',2',3',5',6',7',8',8a'-octahydrodispiro[indoline-3,2'-indolizine-3',3''-indoline]-1'-carboxylate
Authors of publication	Ganesh, G.; Yuvaraj, Panneer Selvam; Govindan, E.; Reddy, Boreddy S. R.; SubbiahPandi, A.
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	10
Pages of publication	o2901
a	10.0516 ± 0.0003 Å
b	17.9539 ± 0.0006 Å
c	12.4471 ± 0.0004 Å
α	90°
β	105.347 ± 0.002°
γ	90°
Cell volume	2166.17 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0853
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181289 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/67.	2236767.cif 2236767.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2236767.cif 2236767.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2236767.cif 2236767.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2236767.cif 2236767.hkl
74188	2013-02-22	hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013.	2236767.cif 2236767.hkl
70376	2012-12-21	cif/ Adding structures of 2236767 via cif-deposit CGI script.	2236767.cif