Crystallography Open Database

Information card for entry 1516780

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Structure parameters

Formula	C26 H19 Br N2 O2
Calculated formula	C26 H19 Br N2 O2
SMILES	Brc1ccc(C[C@H]2C(=O)OC(=NN2c2ccccc2)c2ccc3ccccc3c2)cc1
Title of publication	Asymmetric NHC-Catalyzed Aza-Diels-Alder Reactions: Highly Enantioselective Route to α-Amino Acid Derivatives and DFT Calculations.
Authors of publication	Yang, Limin; Wang, Fei; Lee, Richmond; Lv, Yunbo; Huang, Kuo-Wei; Zhong, Guofu
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	15
Pages of publication	3872 - 3875
a	11.2046 ± 0.0005 Å
b	5.9421 ± 0.0002 Å
c	15.3755 ± 0.0007 Å
α	90°
β	92.792 ± 0.002°
γ	90°
Cell volume	1022.47 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0573
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516780.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.	1516780.cif
121357	2014-08-05	cif/ Updating files of 1516780 Original log message: Adding full bibliography for 1516780.cif.	1516780.cif
118915	2014-07-03	cif/ Adding structures of 1516780 via cif-deposit CGI script.	1516780.cif