Crystallography Open Database

Information card for entry 7218701

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Structure parameters

Formula	C20 H12 O
Calculated formula	C20 H12 O
SMILES	o1c2c3c(ccc2)cccc3c2c3c(ccc2)cccc13
Title of publication	First Synthesis of Naphthalene Annulated Oxepins
Authors of publication	Koenig, Burkhard; Dobelmann, Lars; Parham, Amir; Buchholz, Herwig; Buesing, Arne
Journal of publication	RSC Adv.
Year of publication	2014
a	8.4538 ± 0.0003 Å
b	13.4041 ± 0.0004 Å
c	11.2408 ± 0.0004 Å
α	90°
β	93.812 ± 0.002°
γ	90°
Cell volume	1270.94 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0532
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	7218701.cif
180518	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 7/21/87.	7218701.cif
126591	2014-11-07	cif/ Adding structures of 7218700, 7218701, 7218702 via cif-deposit CGI script.	7218701.cif