Crystallography Open Database

Information card for entry 1507520

Preview

Coordinates	1507520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 O3
Calculated formula	C13 H12 O3
SMILES	O1C(=O)[C@]23[C@@H]4[C@H]1C[C@H]([C@H]2[C@H]1[C@@H]3C=CC1=O)C4.O1C(=O)[C@@]23[C@H]4[C@@H]1C[C@@H]([C@@H]2[C@@H]1[C@H]3C=CC1=O)C4
Title of publication	A 4 + 3 Cycloaddition Approach to the Synthesis of Spatol. A Formal Total Synthesis of Racemic Spatol
Authors of publication	Harmata, Michael; Rashatasakhon, Paitoon
Journal of publication	Organic Letters
Year of publication	2001
Journal volume	3
Journal issue	16
Pages of publication	2533
a	8.1348 ± 0.0004 Å
b	12.0317 ± 0.0005 Å
c	20.4322 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1999.81 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
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.	1507520.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507520.cif
54225	2012-04-24	cif/ Adding structures of 1507520 via cif-deposit CGI script.	1507520.cif