Crystallography Open Database

Information card for entry 1515261

Preview

Coordinates	1515261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53.53 H67.58 N11 O12.86
Calculated formula	C51.4132 H58.1198 N10.7066 O10
SMILES	O=C1N2Cc3nnn(c3)CCCN(CC(=O)N(CC(=O)N(CC(=O)N(C1)c1ccccc1)c1ccccc1)CCOC)C(=O)CN(c1ccccc1)C(=O)CN(c1ccccc1)C(=O)CN(CCOC)C(=O)C2
Title of publication	Twice tied tight: Enforcing conformational order in bicyclic peptoid oligomers
Authors of publication	Vollrath, Sidonie B. L.; Bräse, Stefan; Kirshenbaum, Kent
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	9
Pages of publication	2726
a	10.9563 ± 0.0008 Å
b	13.8555 ± 0.001 Å
c	19.2 ± 0.0015 Å
α	70.922 ± 0.001°
β	84.699 ± 0.001°
γ	78.582 ± 0.001°
Cell volume	2698.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1306
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1515261.cif
110918	2014-04-20	cif/ Adding structures of 1515259, 1515260, 1515261, 1515262 via cif-deposit CGI script.	1515261.cif