Crystallography Open Database

Information card for entry 4026858

Preview

Coordinates	4026858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H56 O8
Calculated formula	C50 H56 O8
SMILES	C(=O)(OCC)C1(Cc2ccc(cc2)CC=CCc2ccc(CC(C(=O)OCC)(Cc3ccc(cc3)CC=CCc3ccc(cc3)C1)C(=O)OCC)cc2)C(=O)OCC
Title of publication	Diversity-Oriented Approach to Macrocyclic Cyclophane Derivatives by Suzuki-Miyaura Cross-Coupling and Olefin Metathesis as Key Steps
Authors of publication	Sambasivarao Kotha; Arjun S. Chavan; Mobin Shaikh
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	482 - 489
a	7.2962 ± 0.0004 Å
b	9.4 ± 0.0004 Å
c	16.2416 ± 0.0008 Å
α	85.924 ± 0.004°
β	84.034 ± 0.004°
γ	72.977 ± 0.004°
Cell volume	1058.38 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0621
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026858.cif
80912	2013-04-11	cif/ Adding structures of 4026858 via cif-deposit CGI script.	4026858.cif