Crystallography Open Database

Information card for entry 1503844

Preview

Coordinates	1503844.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	spirofluorene
Chemical name	ethyl 4-acetyl-2',7'-dibromo-3,5-dimethylenespiro[cyclohexane-1,9'-fluorene]- 4-carboxylate
Formula	C25 H22 Br2 O3
Calculated formula	C25 H22 Br2 O3
SMILES	CC(=O)C1(C(=O)OCC)C(=C)CC2(CC1=C)c1cc(ccc1c1ccc(cc21)Br)Br
Title of publication	Indium-catalyzed [1 + n] annulation reaction between beta-ketoester and alpha,omega-diyne.
Authors of publication	Tsuji, Hayato; Tanaka, Iku; Endo, Kohei; Yamagata, Ken-Ichi; Nakamura, Masaharu; Nakamura, Eiichi
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	8
Pages of publication	1845 - 1847
a	6.926 ± 0.003 Å
b	26.359 ± 0.009 Å
c	12.135 ± 0.005 Å
α	90°
β	99.155 ± 0.005°
γ	90°
Cell volume	2187.2 ± 1.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0249
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0564
Weighted residual factors for all reflections included in the refinement	0.0565
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503844.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503844.cif
39133	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503844 via cif-deposit CGI script.	1503844.cif