Crystallography Open Database

Information card for entry 7118769

Preview

Structure parameters

Formula	C27 H43 N3 O5
Calculated formula	C27 H43 N3 O5
SMILES	O=C(N(C(C)(C)C)CC(=O)N(C(C)(C)C)CC(=O)N(C(C)(C)C)CC(=O)OCc1ccccc1)C
Title of publication	Weak backbone CHO[double bond, length as m-dash]C and side chain tButBu London interactions help promote helix folding of achiral NtBu peptoids.
Authors of publication	Angelici, G.; Bhattacharjee, N.; Roy, O.; Faure, S.; Didierjean, C.; Jouffret, L.; Jolibois, F.; Perrin, L.; Taillefumier, C.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	24
Pages of publication	4573 - 4576
a	11.0838 ± 0.0003 Å
b	50.0332 ± 0.0009 Å
c	10.6703 ± 0.0002 Å
α	90°
β	107.01 ± 0.003°
γ	90°
Cell volume	5658.4 ± 0.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.1086
Residual factor for significantly intense reflections	0.0995
Weighted residual factors for significantly intense reflections	0.2141
Weighted residual factors for all reflections included in the refinement	0.2193
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118769.cif
181550	2016-04-05	cif/ Updating files of 7118769, 7118770 Original log message: Adding full bibliography for 7118769--7118770.cif.	7118769.cif
176703	2016-02-18	cif/ Adding structures of 7118769, 7118770 via cif-deposit CGI script.	7118769.cif