Crystallography Open Database

Information card for entry 4026062

Preview

Coordinates	4026062.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44.17 H76.45 N11 O14.15
Calculated formula	C44.156 H76.428 N11 O14.136
SMILES	N([C@H](C(=O)NC(C)(C)C(=O)OC)COCC#C)C(=O)C(NC(=O)C(NC(=O)[C@@H](NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)(C)C)(C)C)(C)C)CCCN=N#N)(C)C)(C)C.O(CC)C(=O)C.O
Title of publication	Stapling of a 310-Helix with Click Chemistry
Authors of publication	Øyvind Jacobsen; Hiroaki Maekawa; Nien-Hui Ge; Carl Henrik Görbitz; Pål Rongved; Ole Petter Ottersen; Mahmood Amiry-Moghaddam; Jo Klaveness
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	1228 - 1238
a	16.239 ± 0.012 Å
b	18.236 ± 0.014 Å
c	18.655 ± 0.014 Å
α	90°
β	90°
γ	90°
Cell volume	5524 ± 7 Å³
Cell temperature	111 ± 2 K
Ambient diffraction temperature	111 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.3574
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1929
Goodness-of-fit parameter for all reflections included in the refinement	0.911
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
178439 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/60.	4026062.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026062.cif
37474	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026062 via cif-deposit CGI script.	4026062.cif