Crystallography Open Database

Information card for entry 1504071

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Structure parameters

Formula	C17 H22 Br N3 O5
Calculated formula	C17 H22 Br N3 O5
SMILES	Brc1cc2c(NC(=O)[C@]2(N(NC(=O)OC(C)C)C(=O)OC(C)C)C)cc1
Title of publication	Highly enantioselective and organocatalytic alpha-amination of 2-oxindoles.
Authors of publication	Cheng, Liang; Liu, Li; Wang, Dong; Chen, Yong-Jun
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	17
Pages of publication	3874 - 3877
a	21.619 ± 0.003 Å
b	21.619 ± 0.003 Å
c	12.828 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	5192.3 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504071.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.	1504071.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504071.cif
39350	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504071, 1504072, 1504073 via cif-deposit CGI script.	1504071.cif