Crystallography Open Database

Information card for entry 1511969

1511968 << 1511969 >> 1511970

Preview

Coordinates	1511969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H32 N2 O4
Calculated formula	C21 H32 N2 O4
SMILES	O=C(N(C(C)(C)C)CC(=O)N(C(C)(C)C)CC(=O)OCc1ccccc1)C
Title of publication	Thetert-Butyl Side Chain: A Powerful Means to Lock Peptoid Amide Bonds in the Cis Conformation
Authors of publication	Roy, O.; Caumes, C.; Esvan, Y.; Didierjean, C.; Faure, S.; Taillefumier, C.
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	9
Pages of publication	2246
a	8.6457 ± 0.0002 Å
b	21.8252 ± 0.0004 Å
c	11.2484 ± 0.0002 Å
α	90°
β	90.654 ± 0.002°
γ	90°
Cell volume	2122.37 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54018 Å
Has coordinates	Yes
Has disorder	No
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.	1511969.cif
85850	2013-05-07	cif/ Adding structures of 1511969 via cif-deposit CGI script.	1511969.cif