Crystallography Open Database

Information card for entry 4027448

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Structure parameters

Formula	C9 H7 N O2
Calculated formula	C9 H7 N O2
SMILES	C1(=O)C(=O)c2ccccc2N1C
Title of publication	Pd(II)-Catalyzed Synthesis of Benzisoxazolones from Benzohydroxamic Acids via C-H Activation
Authors of publication	Xi-Ai Gao; Ru-Long Yan; Xian-Xue Wang; Hao Yan; Jian Li; Han Guo; Guo-Sheng Huang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7700 - 7705
a	13.724 ± 0.006 Å
b	7.874 ± 0.004 Å
c	7.137 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	771.2 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	4027448.cif
178453	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 4/02/74.	4027448.cif
81530	2013-04-15	cif/ Adding structures of 4027448 via cif-deposit CGI script.	4027448.cif