Crystallography Open Database

Information card for entry 1507072

Preview

Coordinates	1507072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61.75 H66.5 Br4 Cl11.5 O16
Calculated formula	C61.75 H66.5 Br4 Cl11.5 O16
SMILES	BrCc1c(OC(=O)C)c2C(CC)c3c(OC(=O)C)c(c(OC(=O)C)c(C(CC)c4c(OC(=O)C)c(c(OC(=O)C)c(C(CC)c5c(OC(=O)C)c(c(OC(=O)C)c(C(CC)c(c1OC(=O)C)c2)c5)CBr)c4)CBr)c3)CBr.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl
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	18.0215 ± 0.0002 Å
b	24.0218 ± 0.0003 Å
c	36.5073 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	15804.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1125
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.2057
Weighted residual factors for all reflections included in the refinement	0.2279
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
176435 (current)	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.	1507072.cif
137402	2015-05-27	cif/1 Fixing Z values and formulae	1507072.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507072.cif
51653	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507070, 1507071, 1507072, 1507073 via cif-deposit CGI script.	1507072.cif