Crystallography Open Database

Information card for entry 4027674

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Structure parameters

Formula	C26 H22 N O3
Calculated formula	C25 H21 N O4
SMILES	c1ccccc1CN1C(=O)OC(=C1c1ccc(cc1)C(=O)OCC)c1ccccc1
Title of publication	Preparation of 3,4,5-Trisubstituted Oxazolones by Pd-Catalyzed Coupling of N-Alkynyltert-Butyloxycarbamates with Aryl Halides and Related Electrophiles
Authors of publication	Zenghui Lu; Weijian Cui; Siyuan Xia; Yihui Bai; Fang Luo; Gangguo Zhu
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9871 - 9877
a	22.874 ± 0.003 Å
b	14.556 ± 0.002 Å
c	12.493 ± 0.0012 Å
α	90°
β	94.773 ± 0.009°
γ	90°
Cell volume	4145.2 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1317
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1641
Weighted residual factors for all reflections included in the refinement	0.2205
Goodness-of-fit parameter for all reflections included in the refinement	0.87
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.	4027674.cif
178455	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 4/02/76.	4027674.cif
93859	2014-01-18	cif/4: Small fixes, mostly wrong Z-values/formulae.	4027674.cif
81759	2013-04-16	cif/ Adding structures of 4027674 via cif-deposit CGI script.	4027674.cif