Crystallography Open Database

Information card for entry 4026839

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Structure parameters

Formula	C14 H11 N O3
Calculated formula	C14 H11 N O3
SMILES	Oc1cccc(OC)c1c1oc2ccccc2n1
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	24.35 ± 0.009 Å
b	4.8391 ± 0.0019 Å
c	19.731 ± 0.008 Å
α	90°
β	109.888 ± 0.006°
γ	90°
Cell volume	2186.3 ± 1.5 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	0.0461
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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.	4026839.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.	4026839.cif
80893	2013-04-11	cif/ Adding structures of 4026839 via cif-deposit CGI script.	4026839.cif