Crystallography Open Database

Information card for entry 1504572

Preview

Coordinates	1504572.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 Br N O3
Calculated formula	C19 H20 Br N O3
SMILES	Brc1ccc(N2[C@@H](C[C@H](O)[C@@H]2C(=O)OCC)c2ccccc2)cc1.Brc1ccc(N2[C@H](C[C@@H](O)[C@H]2C(=O)OCC)c2ccccc2)cc1
Title of publication	Ruthenium-catalyzed one-pot carbenoid N-H insertion reactions and diastereoselective synthesis of prolines.
Authors of publication	Deng, Qing-Hai; Xu, Hai-Wei; Yuen, Angella Wing-Hoi; Xu, Zhen-Jiang; Che, Chi-Ming
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	8
Pages of publication	1529 - 1532
a	12.0515 ± 0.0013 Å
b	13.3613 ± 0.0015 Å
c	12.2294 ± 0.0013 Å
α	90°
β	109.742 ± 0.002°
γ	90°
Cell volume	1853.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	0.838
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.	1504572.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504572.cif
42185	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504572 via cif-deposit CGI script.	1504572.cif