Crystallography Open Database

Information card for entry 4029596

Preview

Coordinates	4029596.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	RO_3-061
Formula	C31 H47 N O4 Si
Calculated formula	C31 H47 N O4 Si
SMILES	[Si](OC[C@@H](N(Cc1ccccc1)Cc1ccccc1)[C@@H](OC(=O)CCC(=O)C)C(C)C)(C)(C)C(C)(C)C
Title of publication	Amino acid motifs in natural products: synthesis of O-acylated derivatives of (2S,3S)-3-hydroxyleucine.
Authors of publication	Ries, Oliver; Büschleb, Martin; Granitzka, Markus; Stalke, Dietmar; Ducho, Christian
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2014
Journal volume	10
Pages of publication	1135 - 1142
a	11.7538 ± 0.0017 Å
b	11.8065 ± 0.0017 Å
c	22.371 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3104.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0292
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
178474 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/95.	4029596.cif
121378	2014-08-05	cif/ Updating files of 4029596 Original log message: Adding full bibliography for 4029596.cif.	4029596.cif
115924	2014-06-05	cif/ Adding structures of 4029596 via cif-deposit CGI script.	4029596.cif