Crystallography Open Database

Information card for entry 1505913

Preview

Coordinates	1505913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H76 O8
Calculated formula	C56 H76 O8
SMILES	COc1c2Cc3cc(cc(c3OC)[C@H]3OC(O[C@@H]3c3cc(cc(Cc4c(c([C@H]5[C@H](c1cc(c2)C(C)(C)C)OC(O5)(C)C)cc(c4)C(C)(C)C)OC)c3OC)C(C)(C)C)(C)C)C(C)(C)C
Title of publication	Novel calixarene hemisphere synthesized via pinacol rearrangement of [2.1.2.1]metacyclophane.
Authors of publication	Sawada, Tsuyoshi; Nishiyama, Yousuke; Tabuchi, Wataru; Ishikawa, Makoto; Tsutsumi, Emi; Kuwahara, Yutaka; Shosenji, Hideto
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	10
Pages of publication	1995 - 1997
a	10.585 ± 0.004 Å
b	12.668 ± 0.004 Å
c	9.841 ± 0.004 Å
α	97.61 ± 0.03°
β	99.46 ± 0.03°
γ	92.88 ± 0.03°
Cell volume	1286.7 ± 0.8 Å³
Cell temperature	298.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.226
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
295947 (current)	2024-11-16	Replaced the '\/Y' character sequence with the backslash character ('\') in multiple data values.	1505913.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505913.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505913.cif
47848	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505913, 1505914 via cif-deposit CGI script.	1505913.cif