Crystallography Open Database

Information card for entry 1520225

1520224 << 1520225 >> 1520226

Preview

Coordinates	1520225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H21 N3 O3
Calculated formula	C13 H21 N3 O3
SMILES	N(C1=C(NCCCC)C(=O)C1=O)(C)CCNC(=O)C
Title of publication	Hydrogen Bonded Squaramide-Based Foldable Module Induces Both β- and α-Turns in Hairpin Structures of α-Peptides in Water.
Authors of publication	Martínez, Luís; Martorell, Gabriel; Sampedro, Ángel; Ballester, Pablo; Costa, Antoni; Rotger, Carmen
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	12
Pages of publication	2980 - 2983
a	4.5905 ± 0.0005 Å
b	23.474 ± 0.003 Å
c	13.2529 ± 0.0015 Å
α	90°
β	91.746 ± 0.004°
γ	90°
Cell volume	1427.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0919
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520225.cif
140272	2015-07-05	cif/ Updating files of 1520225 Original log message: Adding full bibliography for 1520225.cif.	1520225.cif
137809	2015-06-04	cif/ Adding structures of 1520225 via cif-deposit CGI script.	1520225.cif