Crystallography Open Database

Information card for entry 4029623

Preview

Coordinates	4029623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H38 Cl4 O8
Calculated formula	C48 H38 Cl4 O8
SMILES	c1cc(C(=C=C)[C@H](c2c(OCC=C)ccc(c2)Cl)OC(=O)COc2ccc(cc2)Cl)ccc1C(=C=C)[C@@H](c1cc(ccc1OCC=C)Cl)OC(=O)COc1ccc(cc1)Cl
Title of publication	Three-Step Metal-Promoted Allene-Based Preparation of Bis(heterocyclic) Cyclophanes from Carbonyl Compounds.
Authors of publication	Alcaide, Benito; Almendros, Pedro; Quirós, M Teresa; Lázaro, Carlos; Torres, M. Rosario
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	13
Pages of publication	6244 - 6255
a	5.6255 ± 0.0017 Å
b	16.167 ± 0.005 Å
c	23.905 ± 0.008 Å
α	90°
β	93 ± 0.006°
γ	90°
Cell volume	2171.1 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2172
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1501
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
178475 (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 4/02/96.	4029623.cif
119170	2014-07-05	cif/ Updating files of 4029623, 4029624 Original log message: Adding full bibliography for 4029623--4029624.cif.	4029623.cif
117829	2014-06-18	cif/ Adding structures of 4029623 via cif-deposit CGI script.	4029623.cif