Crystallography Open Database

Information card for entry 7218132

Preview

Structure parameters

Chemical name	3H-Phenanthro[9,10-d]oxazol-2-one
Formula	C15 H9 N O2
Calculated formula	C15 H9 N O2
SMILES	C1(=O)Nc2c3ccccc3c3ccccc3c2O1
Title of publication	Carbon dioxide as a primary oxidant and a C1 building block
Authors of publication	Speier, Gábor; Bors, István; Kaizer, József; Giorgi, Michel
Journal of publication	RSC Adv.
Year of publication	2014
a	41.056 ± 0.001 Å
b	10.517 ± 0.0005 Å
c	22.3769 ± 0.0009 Å
α	90°
β	118.092 ± 0.002°
γ	90°
Cell volume	8523.8 ± 0.6 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.2353
Residual factor for significantly intense reflections	0.0865
Weighted residual factors for significantly intense reflections	0.2074
Weighted residual factors for all reflections included in the refinement	0.3028
Goodness-of-fit parameter for all reflections included in the refinement	0.961
Diffraction radiation probe	x-ray
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218132.cif
182989	2016-05-17	Fixing some Z values and formulae	7218132.cif
180512	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81.	7218132.cif
123841	2014-09-16	cif/ Adding structures of 7218132 via cif-deposit CGI script.	7218132.cif