Crystallography Open Database

Information card for entry 1503122

Preview

Coordinates	1503122.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	H2N-{L-Leu-L-Leu-[(S,S)-Ac5c(dOM)]}4-OMe
Formula	C84 H151 N13 O22
Calculated formula	C84 H151 N13 O22
SMILES	N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C[C@@H]([C@H](C1)OC)OC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C[C@@H]([C@H](C1)OC)OC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C[C@@H]([C@H](C1)OC)OC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C[C@@H]([C@H](C1)OC)OC)C(=O)OC.O=CN(C)C
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	11.2535 ± 0.0009 Å
b	11.6895 ± 0.0009 Å
c	19.1693 ± 0.0015 Å
α	86.46 ± 0.001°
β	80.779 ± 0.001°
γ	87.428 ± 0.001°
Cell volume	2482.8 ± 0.3 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0885
Residual factor for significantly intense reflections	0.0793
Weighted residual factors for significantly intense reflections	0.2193
Weighted residual factors for all reflections included in the refinement	0.2311
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503122.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503122.cif
37028	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503120, 1503121, 1503122 via cif-deposit CGI script.	1503122.cif