Crystallography Open Database

Information card for entry 4106552

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Structure parameters

Formula	C26.5 H26 Br Cl N2 O5
Calculated formula	C26.5 H26 Br Cl N2 O5
SMILES	Brc1ccc2N[C@@H]3C(=CC[C@H](C(=O)OC)[C@]43C(=O)N(c3c4cccc3)C(=O)OC(C)(C)C)c2c1.ClCCl
Title of publication	Highly Efficient Hydrogen-Bonding Catalysis of the Diels-Alder Reaction of 3-Vinylindoles and Methyleneindolinones Provides Carbazolespirooxindole Skeletons
Authors of publication	Bin Tan; Gloria Hernández-Torres; Carlos F. Barbas
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12354 - 12357
a	47.974 ± 0.004 Å
b	9.6045 ± 0.0009 Å
c	11.7572 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	5417.3 ± 0.9 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1384
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106552.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4106552.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106552.cif
53354	2012-04-19	cif/ Adding structures of 4106552 via cif-deposit CGI script.	4106552.cif