Crystallography Open Database

Information card for entry 4106201

Preview

Coordinates	4106201.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C23H29BrN2O2
Formula	C23 H29 Br N2 O2
Calculated formula	C23 H29 Br N2 O2
SMILES	Brc1ccc(cc1)C[C@@H](CC=C)C(=N\N1C(=O)O[C@@H]2C[C@H]3CC[C@@]12C3(C)C)/C
Title of publication	Regioselective Asymmetric α,α-Bisalkylation of Ketones via Complex-Induced Syn-Deprotonation of Chiral N-Amino Cyclic Carbamate Hydrazones
Authors of publication	Sarah E. Wengryniuk; Daniel Lim; Don M. Coltart
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8714 - 8720
a	6.735 ± 0.001 Å
b	10.415 ± 0.002 Å
c	31.635 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2219 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0538
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
178808 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/62.	4106201.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106201.cif
52999	2012-04-17	cif/ Adding structures of 4106201 via cif-deposit CGI script.	4106201.cif