Crystallography Open Database

Information card for entry 4026840

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Structure parameters

Formula	C13 H9 N O3
Calculated formula	C13 H9 N O3
SMILES	o1c(nc2c1cccc2)c1c(O)cccc1O
Title of publication	Rotational Energy Barrier of 2-(2',6'-Dihydroxyphenyl)benzoxazole: A Case Study by NMR
Authors of publication	Weihua Chen; Eric B. Twum; Linlin Li; Brian D. Wright; Peter L. Rinaldi; Yi Pang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	285 - 290
a	16.301 ± 0.01 Å
b	4.863 ± 0.003 Å
c	13.818 ± 0.008 Å
α	90°
β	101.652 ± 0.009°
γ	90°
Cell volume	1072.8 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.11
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1644
Weighted residual factors for all reflections included in the refinement	0.1784
Goodness-of-fit parameter for all reflections included in the refinement	0.89
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.	4026840.cif
178447	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 4/02/68.	4026840.cif
80894	2013-04-11	cif/ Adding structures of 4026840 via cif-deposit CGI script.	4026840.cif