Crystallography Open Database

Information card for entry 1507070

Preview

Coordinates	1507070.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	resorcinarene
Formula	C52 H72 O12
Calculated formula	C52 H72 O12
SMILES	Oc1c(c(O)c2C(c3c(O)c(c(O)c(C(c4cc(C(c5c(O)c(c(O)c(C(c1c2)CC)c5)COCCC)CC)c(O)c(c4O)COCCC)CC)c3)COCCC)CC)COCCC
Title of publication	Alkoxy-, acyloxy-, and bromomethylation of resorcinarenes.
Authors of publication	Nummelin, Sami; Falabu, Deszö; Shivanyuk, Alexander; Rissanen, Kari
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	17
Pages of publication	2869 - 2872
a	11.2747 ± 0.0002 Å
b	12.9814 ± 0.0002 Å
c	16.4661 ± 0.0004 Å
α	79.582 ± 0.001°
β	85.451 ± 0.001°
γ	85.545 ± 0.001°
Cell volume	2357.87 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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 all reflections	0.0632
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1349
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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.	1507070.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507070.cif
51653	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507070, 1507071, 1507072, 1507073 via cif-deposit CGI script.	1507070.cif