Crystallography Open Database

Information card for entry 1557806

Preview

Coordinates	1557806.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	R-p-Ma
Formula	C16 H13 N O2
Calculated formula	C16 H13 N O2
SMILES	O[C@@H](C(=O)Nc1ccc(cc1)C#C)c1ccccc1
Title of publication	Polymeric Helical Structures à la Carte by Rational Design of Monomers
Authors of publication	Cobos, Katherine; Rodríguez, Rafael; Domarco, Olaya; Fernández, Berta; Quiñoá, Emilio; Riguera, Ricardo; Freire, Félix
Journal of publication	Macromolecules
Year of publication	2020
Journal volume	53
Journal issue	8
Pages of publication	3182 - 3193
a	7.5806 ± 0.0009 Å
b	7.9701 ± 0.0011 Å
c	22.102 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1335.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
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
257165 (current)	2020-10-04	cif/ Updating files of 1557803, 1557804, 1557805, 1557806, 1557807, 1557808 Original log message: Adding full bibliography for 1557803--1557808.cif.	1557806.cif
251489	2020-05-04	cif/ Updating files of 1557803, 1557804, 1557805, 1557806, 1557807, 1557808 Original log message: Adding full bibliography for 1557803--1557808.cif.	1557806.cif
250824	2020-04-16	cif/ Adding structures of 1557806 via cif-deposit CGI script.	1557806.cif