Crystallography Open Database

Information card for entry 1507753

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Structure parameters

Formula	C19 H25 N O4
Calculated formula	C19 H25 N O4
SMILES	CN(C)c1ccc(cc1)C1=C(C(CC1)(C(=O)OC)C(=O)OC)CC
Title of publication	Synthesis of 1,2-Disubstituted Cyclopentenes by Palladium-Catalyzed Reaction of Homopropargyl-Substituted Dicarbonyl Compounds with Organic Halides via 5-Endo-Dig Cyclization.
Authors of publication	Fujino, Daishi; Yorimitsu, Hideki; Osuka, Atsuhiro
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	11
Pages of publication	2914 - 2917
a	13.2027 ± 0.0003 Å
b	17.3219 ± 0.0004 Å
c	7.9128 ± 0.0002 Å
α	90°
β	105.257 ± 0.0015°
γ	90°
Cell volume	1745.85 ± 0.07 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507753.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507753.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507753.cif
59842	2012-06-14	cif/ Adding structures of 1507753 via cif-deposit CGI script.	1507753.cif