Crystallography Open Database

Information card for entry 1511942

1511941 << 1511942 >> 1511943

Preview

Coordinates	1511942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H27 O8
Calculated formula	C45 H27 O8
SMILES	c1ccc2c(c1)cc1c3c2c2c4OC5(Oc4cc4c2cccc4)Oc2c(O5)c(c4c5OC(O1)(O3)Oc5cc1c4cccc1)c1c(c2)cccc1.CCCCCC
Title of publication	Preparation of Tris(spiroorthocarbonate) Cyclophanes as Back to Back Ditopic Hosts
Authors of publication	Danjo, Hiroshi; Iwaso, Kazuhisa; Kawahata, Masatoshi; Ohara, Kazuaki; Miyazawa, Toshifumi; Yamaguchi, Kentaro
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	9
Pages of publication	2164
a	14.714 ± 0.003 Å
b	22.636 ± 0.004 Å
c	9.8621 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3284.7 ± 1.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
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.	1511942.cif
85829	2013-05-07	cif/ Adding structures of 1511942 via cif-deposit CGI script.	1511942.cif