Crystallography Open Database

Information card for entry 4512632

Preview

Coordinates	4512632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 N O
Calculated formula	C12 H11 N O
SMILES	OC(c1ncccc1)c1ccccc1
Title of publication	Is Molecular Chirality Connected to Supramolecular Chirality? The Particular Case of Chiral 2-Pyridyl Alcohols
Authors of publication	Tsang, Min Ying; Di Salvo, Florencia; Teixidor, Francesc; Viñas, Clara; Planas, José Giner; Choquesillo-Lazarte, Duane; Vanthuyne, Nicolas
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	2
Pages of publication	935
a	7.4141 ± 0.0009 Å
b	14.2828 ± 0.0015 Å
c	9.2478 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	979.29 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0762
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
179674 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/26.	4512632.cif
132764	2015-03-04	cif/ Updating files of 4512623, 4512624, 4512625, 4512626, 4512627, 4512628, 4512629, 4512630, 4512631, 4512632 Original log message: Adding full bibliography for 4512623--4512632.cif.	4512632.cif
130363	2015-02-04	cif/ Adding structures of 4512623, 4512624, 4512625, 4512626, 4512627, 4512628, 4512629, 4512630, 4512631, 4512632 via cif-deposit CGI script.	4512632.cif