Crystallography Open Database

Information card for entry 1507940

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Structure parameters

Formula	C36 H29 Cl N2 O6
Calculated formula	C36 H29 Cl N2 O6
SMILES	Clc1ccc2[C@@]3([C@@](O)(c4ccccc4)C[C@]4([C@H]3C(=O)OC)c3ccccc3N(Cc3ccccc3)C4=O)C(=O)N(c2c1)C(=O)C
Title of publication	Construction of bispirooxindoles containing three quaternary stereocentres in a cascade using a single multifunctional organocatalyst.
Authors of publication	Tan, Bin; Candeias, Nuno R.; Barbas, 3rd, Carlos F
Journal of publication	Nature chemistry
Year of publication	2011
Journal volume	3
Journal issue	6
Pages of publication	473 - 477
a	9.4062 ± 0.0006 Å
b	27.3462 ± 0.0017 Å
c	12.0053 ± 0.0008 Å
α	90°
β	97.589 ± 0.001°
γ	90°
Cell volume	3061 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507940.cif
176729	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.	1507940.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507940.cif
62486	2012-07-09	cif/ Adding structures of 1507940 via cif-deposit CGI script.	1507940.cif