Crystallography Open Database

Information card for entry 1503402

Preview

Coordinates	1503402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Cl2 N O6
Calculated formula	C21 H21 Cl2 N O6
SMILES	O=C1N(c2c([C@@]31c1c(=O)oc(cc1O[C@](O)(C3)CC(=O)C)C)cccc2)C.ClCCl.O=C1N(c2c([C@]31c1c(=O)oc(cc1O[C@@](O)(C3)CC(=O)C)C)cccc2)C.ClCCl
Title of publication	Multicomponent reaction discovery: three-component synthesis of spirooxindoles.
Authors of publication	Liang, Bo; Kalidindi, Srinivas; Porco, Jr, John A; Stephenson, Corey R. J.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	3
Pages of publication	572 - 575
a	8.2755 ± 0.001 Å
b	10.0421 ± 0.0013 Å
c	13.439 ± 0.0018 Å
α	68.779 ± 0.007°
β	88.397 ± 0.007°
γ	82.032 ± 0.007°
Cell volume	1030.7 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503402.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503402.cif
37275	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503402 via cif-deposit CGI script.	1503402.cif