Crystallography Open Database

Information card for entry 1544138

Preview

Coordinates	1544138.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Marek99 (Zack)
Chemical name	Benzyl (S)-4-((S)-4-benzyl-2-oxooxazolidine-3-carbonyl)-4-methyl-2-methyleneoctanoate
Formula	C28 H33 N O5
Calculated formula	C28 H33 N O5
SMILES	O(Cc1ccccc1)C(=O)C(=C)C[C@](C)(CCCC)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
Title of publication	Enantioselective allylic alkylation of stereodefined polysubstituted copper enolates as an entry to acyclic quaternary carbon stereocentres.
Authors of publication	Nairoukh, Zackaria; Kumar, Gunda G K S Narayana; Minko, Yury; Marek, Ilan
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	1
Pages of publication	627 - 630
a	6.003 ± 0.006 Å
b	14.84 ± 0.03 Å
c	28.93 ± 0.03 Å
α	90°
β	90°
γ	90°
Cell volume	2577 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0611
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.1403
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
196318 (current)	2017-05-06	cif/ Updating files of 1544138 Original log message: Adding full bibliography for 1544138.cif.	1544138.cif
191531	2017-02-04	cif/ Updating files of 1544138 Original log message: Adding full bibliography for 1544138.cif.	1544138.cif
186585	2016-09-16	cif/ Adding structures of 1544138 via cif-deposit CGI script.	1544138.cif