Crystallography Open Database

Information card for entry 4027675

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Structure parameters

Formula	C24 H17 N O2
Calculated formula	C24 H17 N O2
SMILES	c12OC(=O)N(c1c(cc1c2cccc1)c1ccccc1)Cc1ccccc1
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	6.9736 ± 0.0002 Å
b	17.1873 ± 0.0006 Å
c	15.2945 ± 0.0005 Å
α	90°
β	97.093 ± 0.002°
γ	90°
Cell volume	1819.13 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0639
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1148
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.	4027675.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.	4027675.cif
81760	2013-04-16	cif/ Adding structures of 4027675 via cif-deposit CGI script.	4027675.cif