Crystallography Open Database

Information card for entry 1503336

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Coordinates	1503336.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	10127a
Formula	C21 H18 Br N O2
Calculated formula	C21 H18 Br N O2
SMILES	BrC1=C(N2C(=O)OC[C@H]2c2ccccc2)C=C[C@H](C1)c1ccccc1
Title of publication	Stereoselective 6π-electron electrocyclic ring closures of 2-halo-amidotrienes via a remote 1,6-asymmetric induction.
Authors of publication	Hayashi, Ryuji; Walton, Mary C.; Hsung, Richard P.; Schwab, John H.; Yu, Xueliang
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	24
Pages of publication	5768 - 5771
a	9.5081 ± 0.0007 Å
b	9.5081 ± 0.0007 Å
c	17.135 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	1341.5 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0581
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	1503336.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503336.cif
37211	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503336 via cif-deposit CGI script.	1503336.cif