Crystallography Open Database

Information card for entry 7110503

Preview

Coordinates	7110503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H38 O2
Calculated formula	C26 H38 O2
SMILES	[C@]12(C[C@@H](c3c(O1)cc1[C@H]4C[C@@](C(C)C)(Oc1c3)CC[C@@H]4C)[C@@H](CC2)C)C(C)C
Title of publication	Formation and structure of unusual [2 + 1] adducts of citronellal and oligo(hydroxy)benzenes
Authors of publication	Forier, Bart; Toppet, Suzanne; Meervelt, Luc Van; Dehaen, Wim
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	12
Pages of publication	1117
a	8.555 ± 0.002 Å
b	10.668 ± 0.002 Å
c	12.427 ± 0.002 Å
α	90°
β	108.41 ± 0.01°
γ	90°
Cell volume	1076.1 ± 0.4 Å³
Cell temperature	289 ± 2 K
Ambient diffraction temperature	289 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
180219 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/05.	7110503.cif
95285	2014-01-28	cif/ Adding structures of 7110502, 7110503 via cif-deposit CGI script.	7110503.cif