Crystallography Open Database

Information card for entry 4109080

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Structure parameters

Chemical name	[9]metacyclophane
Formula	C18 H24 O5
Calculated formula	C18 H24 O5
SMILES	O1C(=O)c2c(c3c(c(c2C1)COCCCCCOC3)COC)C
Title of publication	Enantioselective Synthesis of Planar-Chiral Metacyclophanes through Rhodium-Catalyzed Alkyne Cyclotrimerization
Authors of publication	Ken Tanaka; Hiromi Sagae; Kazuki Toyoda; Keiichi Noguchi; Masao Hirano
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	1522 - 1523
a	8.7737 ± 0.0005 Å
b	8.8872 ± 0.0005 Å
c	20.9878 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1636.49 ± 0.16 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	3
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	0.0358
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	4109080.cif
178836	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/90.	4109080.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109080.cif
57832	2012-05-22	cif/ Adding structures of 4109080 via cif-deposit CGI script.	4109080.cif