Crystallography Open Database

Information card for entry 4027112

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Structure parameters

Common name	Naphtho[1,2-c]isoxazole
Formula	C22 H19 N O3
Calculated formula	C22 H19 N O3
SMILES	o1nc2c(c1c1ccccc1)cc(c1c2cccc1)C(=O)OC(C)(C)C
Title of publication	Synthesis of Trisubstituted Isoxazoles by Palladium(II)-Catalyzed Cascade Cyclization-Alkenylation of 2-Alkyn-1-one O-Methyl Oximes
Authors of publication	Zhigang She; Dongyue Niu; Lei Chen; Maria A. Gunawan; Xhesika Shanja; William H. Hersh; Yu Chen
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3627 - 3633
a	31.219 ± 0.004 Å
b	6.121 ± 0.0007 Å
c	18.877 ± 0.002 Å
α	90°
β	106.402 ± 0.001°
γ	90°
Cell volume	3460.4 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0487
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	4027112.cif
178450	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 4/02/71.	4027112.cif
81180	2013-04-14	cif/ Adding structures of 4027112 via cif-deposit CGI script.	4027112.cif