Crystallography Open Database

Information card for entry 1503089

Preview

Coordinates	1503089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C95 H139 Cl9 N16 O22
Calculated formula	C95 H139 Cl9 N16 O22
Title of publication	12-Helix folding of cyclobutane beta-amino acid oligomers.
Authors of publication	Fernandes, Carlos; Faure, Sophie; Pereira, Elisabeth; Théry, Vincent; Declerck, Valérie; Guillot, Régis; Aitken, David J.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	16
Pages of publication	3606 - 3609
a	21.4551 ± 0.0014 Å
b	28.4412 ± 0.0019 Å
c	8.9866 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5483.7 ± 0.6 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1682
Weighted residual factors for all reflections included in the refinement	0.1808
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503089.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503089.cif
37002	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503089 via cif-deposit CGI script.	1503089.cif