Crystallography Open Database

Information card for entry 1504481

Preview

Coordinates	1504481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H38 N2 O3
Calculated formula	C44 H38 N2 O3
SMILES	O=C1N([C@H]([C@@H]1C(=O)N(Cc1ccccc1)c1ccccc1)COCc1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Structural characterization of an enantiomerically pure amino acid imidazolide and direct formation of the beta-lactam nucleus from an alpha-amino acid.
Authors of publication	Gerstenberger, Brian S.; Lin, Jinzhen; Mimieux, Yvette S.; Brown, Lauren E.; Oliver, Allen G.; Konopelski, Joseph P.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	3
Pages of publication	369 - 372
a	23.562 ± 0.003 Å
b	23.562 ± 0.003 Å
c	16.129 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	7755 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0544
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.05
Weighted residual factors for all reflections included in the refinement	0.0548
Goodness-of-fit parameter for all reflections included in the refinement	0.814
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1504481.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504481.cif
42100	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504481 via cif-deposit CGI script.	1504481.cif