Crystallography Open Database

Information card for entry 1503244

Preview

Coordinates	1503244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H52 Br2 N2 O12
Calculated formula	C48 H52 Br2 N2 O12
SMILES	Brc1ccc(cc1)C1=C([C@H]([C@H](N(=O)=O)[C@H]1CCC)c1cc(OC)c(OC)c(OC)c1)C=O.Brc1ccc(cc1)C1=C([C@H]([C@H](N(=O)=O)[C@H]1CCC)c1cc(OC)c(OC)c(OC)c1)C=O
Title of publication	Sequential organocatalytic Stetter and Michael-Aldol condensation reaction: asymmetric synthesis of fully substituted cyclopentenes via a [1 + 2 + 2] annulation strategy.
Authors of publication	Hong, Bor-Cherng; Dange, Nitin S.; Hsu, Che-Sheng; Liao, Ju-Hsiou
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	21
Pages of publication	4812 - 4815
a	13.1062 ± 0.0013 Å
b	13.1062 ± 0.0013 Å
c	23.513 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	3497.8 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.0266
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	1503244.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503244.cif
37124	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503244 via cif-deposit CGI script.	1503244.cif