Crystallography Open Database

Information card for entry 1544357

Preview

Coordinates	1544357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 Br N2 O3
Calculated formula	C18 H21 Br N2 O3
SMILES	Brc1ccc(cc1)C(=O)[C@@]1(N(CCCC1)C(=O)OC(C)(C)C)C#N
Title of publication	Highly enantioselective metallation‒substitution alpha to a chiral nitrile
Authors of publication	Sadhukhan, Arghya; Hobbs, Melanie C.; Meijer, Anthony J. H. M.; Coldham, Iain
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	1436
a	8.8396 ± 0.0003 Å
b	17.5572 ± 0.0007 Å
c	11.6494 ± 0.0004 Å
α	90°
β	94.347 ± 0.002°
γ	90°
Cell volume	1802.77 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1283
Residual factor for significantly intense reflections	0.0825
Weighted residual factors for significantly intense reflections	0.2026
Weighted residual factors for all reflections included in the refinement	0.2326
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
191521 (current)	2017-02-04	cif/ Updating files of 1544357 Original log message: Adding full bibliography for 1544357.cif.	1544357.cif
187576	2016-10-26	cif/ Adding structures of 1544357 via cif-deposit CGI script.	1544357.cif