Crystallography Open Database

Information card for entry 4027552

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Structure parameters

Formula	C22 H16 O
Calculated formula	C22 H16 O
SMILES	O=C(c1ccccc1)c1c2c(cc(C)cc2)c2ccccc2c1
Title of publication	Synthesis of Substituted Phenanthrene by Iron(III)-Catalyzed Intramolecular Alkyne-Carbonyl Metathesis
Authors of publication	Krishnendu Bera; Soumen Sarkar; Swapnadeep Jalal; Umasish Jana
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8780 - 8786
a	9.9052 ± 0.0002 Å
b	10.4099 ± 0.0003 Å
c	15.6229 ± 0.0004 Å
α	90°
β	100.067 ± 0.002°
γ	90°
Cell volume	1586.11 ± 0.07 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1362
Weighted residual factors for all reflections included in the refinement	0.1502
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4027552.cif
178454	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 4/02/75.	4027552.cif
81636	2013-04-15	cif/ Adding structures of 4027552 via cif-deposit CGI script.	4027552.cif