Crystallography Open Database

Information card for entry 1557807

Preview

Coordinates	1557807.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L-MandAcetona
Formula	C16 H12 Cl N O
Calculated formula	C16 H12 Cl N O
SMILES	Cl[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	5.3167 ± 0.0002 Å
b	14.4015 ± 0.0004 Å
c	17.1898 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1316.2 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0344
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0818
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	1557807.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.	1557807.cif
250825	2020-04-16	cif/ Adding structures of 1557807 via cif-deposit CGI script.	1557807.cif