Crystallography Open Database

Information card for entry 7152639

Preview

Coordinates	7152639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H8 N2 O2
Calculated formula	C5 H8 N2 O2
SMILES	C1(=O)CCNC(=O)CN1
Title of publication	A convenient synthesis of difficult medium-sized cyclic peptides by Staudinger mediated ring-closure.
Authors of publication	Ha, Khanh; Monbaliu, Jean-Christophe M; Williams, Byron C.; Pillai, Girinath G.; Ocampo, Charles E.; Zeller, Matthias; Stevens, Christian V.; Katritzky, Alan R.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	40
Pages of publication	8055 - 8058
a	9.243 ± 0.003 Å
b	7.153 ± 0.002 Å
c	8.902 ± 0.003 Å
α	90°
β	91.489 ± 0.004°
γ	90°
Cell volume	588.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
180312 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/26.	7152639.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152639.cif
71700	2013-01-20	cif/ Adding structures of 7152639, 7152640 via cif-deposit CGI script.	7152639.cif