Crystallography Open Database

Information card for entry 4026890

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Structure parameters

Formula	C13 H17 N O3
Calculated formula	C13 H17 N O3
SMILES	c12c(c(C)n(c(=O)c1C)CCCC)C(=O)OC2
Title of publication	Iridium-Catalyzed [2+2+2] Cycloaddition of α,ω-Diynes with Isocyanates
Authors of publication	Gen Onodera; Mari Suto; Ryo Takeuchi
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	908 - 920
a	9.3754 ± 0.0018 Å
b	11.161 ± 0.002 Å
c	11.962 ± 0.002 Å
α	90°
β	105.572 ± 0.002°
γ	90°
Cell volume	1205.7 ± 0.4 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
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	0.0429
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4026890.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.	4026890.cif
80948	2013-04-11	cif/ Adding structures of 4026890 via cif-deposit CGI script.	4026890.cif