Crystallography Open Database

Information card for entry 4032439

Preview

Coordinates	4032439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H57 N13 O9
Calculated formula	C34 H57 N13 O9
SMILES	O=C1N[C@@H](C)c2nc(c(n2C)C)C(=O)N[C@@H](C)c2nc(c(n2C)C)C(=O)N[C@@H](C)c2nc(c(n2C)C)C(=O)N[C@@H](C)c2nc1c(n2C)C.N#CC.O.O.O.O.O
Title of publication	Bio-inspired Herringbone Foldamers: Strategy for Changing the Structure of Helices.
Authors of publication	Adam, Abdulselam; Haberhauer, Gebhard; Wölper, Christoph
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	8
Pages of publication	4203 - 4215
a	10.6223 ± 0.0005 Å
b	11.869 ± 0.0006 Å
c	16.7855 ± 0.0007 Å
α	90°
β	104.442 ± 0.002°
γ	90°
Cell volume	2049.38 ± 0.17 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
196143 (current)	2017-05-05	cif/ Updating files of 4032437, 4032438, 4032439, 4032440 Original log message: Adding full bibliography for 4032437--4032440.cif.	4032439.cif
195425	2017-04-14	cif/ Adding structures of 4032437, 4032438, 4032439, 4032440 via cif-deposit CGI script.	4032439.cif