Crystallography Open Database

Information card for entry 1503414

Preview

Coordinates	1503414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H19 Br2 N O4
Calculated formula	C26 H19 Br2 N O4
SMILES	Brc1ccc(cc1)[C@@H]1C(=C[C@@H]2[C@@H](c3ccc(Br)cc3)Oc3ccccc3[C@H]2[C@H]1N(=O)=O)C=O
Title of publication	Enantioselective total synthesis of (+)-conicol via cascade three-component organocatalysis.
Authors of publication	Hong, Bor-Cherng; Kotame, Prakash; Tsai, Chih-Wei; Liao, Ju-Hsiou
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	4
Pages of publication	776 - 779
a	10.7996 ± 0.0006 Å
b	11.8516 ± 0.0007 Å
c	17.5643 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2248.1 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.107
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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.	1503414.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503414.cif
37286	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503414 via cif-deposit CGI script.	1503414.cif