Crystallography Open Database

Information card for entry 1503182

Preview

Coordinates	1503182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H25 N3 O5 S
Calculated formula	C29 H25 N3 O5 S
SMILES	S1c2c(C(=C(C#N)C#N)[C@H]([C@@]3(c4c(N(C3=O)C(=O)OC(C)(C)C)cccc4)C(=C)C(=O)OC)C1)cccc2
Title of publication	Organocatalytic and electrophilic approach to oxindoles with C3-quaternary stereocenters.
Authors of publication	Peng, Jing; Huang, Xin; Cui, Hai-Lei; Chen, Ying-Chun
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	19
Pages of publication	4260 - 4263
a	10.6109 ± 0.0009 Å
b	11.3274 ± 0.001 Å
c	22.798 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2740.2 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.0674
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
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.	1503182.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503182.cif
37067	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503182 via cif-deposit CGI script.	1503182.cif