Crystallography Open Database

Information card for entry 4026861

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Structure parameters

Formula	C54 H44 O4
Calculated formula	C54 H44 O4
SMILES	O=C1C2(C(=O)c3c1cccc3)Cc1ccc(cc1)CC=CCc1ccc(cc1)CC1(C(=O)c3ccccc3C1=O)Cc1ccc(cc1)CC=CCc1ccc(cc1)C2
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	9.4276 ± 0.0002 Å
b	17.4034 ± 0.0004 Å
c	24.8191 ± 0.0007 Å
α	90°
β	97.203 ± 0.002°
γ	90°
Cell volume	4039.99 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	0.875
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026861.cif
178447	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.	4026861.cif
80915	2013-04-11	cif/ Adding structures of 4026861 via cif-deposit CGI script.	4026861.cif