Crystallography Open Database

Information card for entry 1503415

Preview

Coordinates	1503415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 Br N O4
Calculated formula	C22 H20 Br N O4
SMILES	Brc1ccc(cc1)[C@H]1[C@H](N(=O)=O)[C@@H]2c3ccccc3OC(C)(C)[C@H]2C=C1C=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	18.5358 ± 0.0018 Å
b	18.5358 ± 0.0018 Å
c	10.8967 ± 0.0015 Å
α	90°
β	90°
γ	120°
Cell volume	3242.3 ± 0.6 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.0938
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	0.939
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1503415.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503415.cif
37287	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503415 via cif-deposit CGI script.	1503415.cif