Crystallography Open Database

Information card for entry 1503120

Preview

Coordinates	1503120.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Boc-(Leu-Leu-Ac5c[OMe])2-OMe
Formula	C44 H78 N6 O11
Calculated formula	C44 H78 N6 O11
SMILES	O(C(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C[C@@H](OC)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C[C@@H](OC)CC1)C(=O)OC
Title of publication	Stabilized alpha-helix-catalyzed enantioselective epoxidation of alpha,beta-unsaturated ketones.
Authors of publication	Nagano, Masanobu; Doi, Mitsunobu; Kurihara, Masaaki; Suemune, Hiroshi; Tanaka, Masakazu
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	15
Pages of publication	3564 - 3566
a	21.328 ± 0.003 Å
b	21.328 ± 0.003 Å
c	29.108 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	11467 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.1047
Residual factor for significantly intense reflections	0.0951
Weighted residual factors for significantly intense reflections	0.2649
Weighted residual factors for all reflections included in the refinement	0.2788
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1503120.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503120.cif
37028	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503120, 1503121, 1503122 via cif-deposit CGI script.	1503120.cif