Crystallography Open Database

Information card for entry 1504741

Preview

Coordinates	1504741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H29 N3 O3
Calculated formula	C26 H29 N3 O3
SMILES	N1(C(=O)[C@@H](N[C@@H](c2c1cc([nH]2)C(=O)OC)c1ccccc1)[C@@H](C)CC)Cc1ccccc1
Title of publication	Diastereoselective Pictet-Spengler approach for the synthesis of pyrrolo[3,2-e][1,4]diazepin-2-one peptide turn mimics.
Authors of publication	Deaudelin, Philippe; Lubell, William D.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	13
Pages of publication	2841 - 2844
a	25.4211 ± 0.0002 Å
b	25.4211 ± 0.0002 Å
c	25.4211 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	16427.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	197
Hermann-Mauguin space group symbol	I 2 3
Hall space group symbol	I 2 2 3
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0619
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54178 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.	1504741.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504741.cif
42330	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504741 via cif-deposit CGI script.	1504741.cif