Crystallography Open Database

Information card for entry 1550766

Preview

Coordinates	1550766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C101 H126.5 Cl1.5 N20 O20.5
Calculated formula	C101 H126.5 Cl1.5 N20 O20.5
SMILES	ClC(Cl)Cl.Oc1c(c(O)c2cc1[C@@H](c1cc([C@@H](c3cc([C@@H](c4cc([C@@H]2CC(C)C)c(O)c(c4O)/C=N/NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N)CC(C)C)c(O)c(c3O)/C=N/NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N)CC(C)C)c(O)c(c1O)/C=N/NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N)CC(C)C)/C=N/NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N.OC
Title of publication	Peptide-based capsules with chirality-controlled functionalized interiors ‒ rational design and amplification from dynamic combinatorial libraries
Authors of publication	Jędrzejewska, Hanna; Szumna, Agnieszka
Journal of publication	Chemical Science
Year of publication	2019
a	36.06 Å
b	35.48 Å
c	22.49 Å
α	90°
β	101.5°
γ	90°
Cell volume	28196.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1194
Residual factor for significantly intense reflections	0.0986
Weighted residual factors for significantly intense reflections	0.2692
Weighted residual factors for all reflections included in the refinement	0.3023
Goodness-of-fit parameter for all reflections included in the refinement	1.139
Diffraction radiation wavelength	0.8 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
217633 (current)	2019-08-21	cif/1: Fixing Z values and formulae	1550766.cif
214233	2019-03-21	cif/ Adding structures of 1550765, 1550766 via cif-deposit CGI script.	1550766.cif