Crystallography Open Database

Information card for entry 1503362

Preview

Coordinates	1503362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 Cl0 O2
Calculated formula	C20 H12 O2
SMILES	C12(C=Cc3ccccc13)C(=O)Oc1c2c2ccccc2cc1
Title of publication	Synthesis of spiro compounds through tandem oxidative coupling and a framework rearrangement reaction.
Authors of publication	Sue, Daisuke; Kawabata, Takeo; Sasamori, Takahiro; Tokitoh, Nobuhiro; Tsubaki, Kazunori
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	2
Pages of publication	256 - 258
a	12.4588 ± 0.0002 Å
b	9.2224 ± 0.0002 Å
c	24.7552 ± 0.0005 Å
α	90°
β	101.716 ± 0.001°
γ	90°
Cell volume	2785.12 ± 0.09 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
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	0.0458
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1503362.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503362.cif
37237	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503362 via cif-deposit CGI script.	1503362.cif