Crystallography Open Database

Information card for entry 1506155

Preview

Structure parameters

Chemical name	(2R,3aR,5aR,7aS,10aS,10bS,10cR)-2-methoxy-2,3,3a,7a,8, 10a,10b,10c-octahydro-5aH-1,9-dioxa- dicyclopenta[a,h]naphthalen-10-one
Formula	C15 H18 O4
Calculated formula	C15 H18 O4
SMILES	O([C@@H]1O[C@@H]2[C@@H](C1)C=C[C@H]1C=C[C@H]3[C@@H]([C@@H]21)C(=O)OC3)C
Title of publication	A tether controlled exo-selective trans-annular Diels-Alder (TADA) reaction.
Authors of publication	Felzmann, Wolfgang; Arion, Vladimir B.; Mieusset, Jean-Luc; Mulzer, Johann
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	17
Pages of publication	3849 - 3851
a	6.3696 ± 0.0002 Å
b	7.2069 ± 0.0002 Å
c	29.1029 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1335.97 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506155.cif
176729	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.	1506155.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506155.cif
48043	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506155 via cif-deposit CGI script.	1506155.cif