Crystallography Open Database

Information card for entry 1502526

Preview

Coordinates	1502526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H26 Br N O5
Calculated formula	C25 H26 Br N O5
SMILES	Brc1ccc(cc1)/C=C1\C[C@@](Cc2ccccc2)(C(=O)OC)N(C1=O)C(=O)OC(C)(C)C
Title of publication	A facile Cu(I)/BINAP-catalyzed asymmetric approach to functionalized pyroglutamate derivatives bearing a unique quaternary stereogenic center.
Authors of publication	Teng, Huai-Long; Luo, Fei-Long; Tao, Hai-Yan; Wang, Chun-Jiang
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	20
Pages of publication	5600 - 5603
a	7.8787 ± 0.0015 Å
b	11.789 ± 0.002 Å
c	26.185 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2432.1 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1036
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	1502526.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502526.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502526.cif
35819	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502526 via cif-deposit CGI script.	1502526.cif