Crystallography Open Database

Information card for entry 1513092

Preview

Coordinates	1513092.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H31 N O7
Calculated formula	C20 H31 N O7
SMILES	CCCCCCCCCC(=O)OCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1O[C@H]2[C@H]([C@H]1O)O
Title of publication	Hierarchical Preferences of Hydroxylated Oxanorbornane-Based Achiral Amphiphiles
Authors of publication	Janni, D. Sirisha; K. Manheri, Muraleedharan
Journal of publication	Langmuir
Year of publication	2013
Journal volume	29
Journal issue	49
Pages of publication	15182
a	35.507 ± 0.005 Å
b	4.9795 ± 0.0007 Å
c	12.075 ± 0.002 Å
α	90°
β	97.548 ± 0.006°
γ	90°
Cell volume	2116.4 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0972
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1536
Weighted residual factors for all reflections included in the refinement	0.1691
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513092.cif
91687	2013-12-13	cif/ Adding structures of 1513092 via cif-deposit CGI script.	1513092.cif