Crystallography Open Database

Information card for entry 1504848

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Structure parameters

Formula	C21 H19 Br O4
Calculated formula	C21 H19 Br O4
SMILES	Brc1ccc(cc1)C1=C[C@@H]([C@@H](C(=O)O1)Cc1ccccc1)C(=O)OCC
Title of publication	Chiral NHC-catalyzed oxodiene Diels-Alder reactions with alpha-chloroaldehyde bisulfite salts.
Authors of publication	He, Ming; Beahm, Brendan J.; Bode, Jeffrey W.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	17
Pages of publication	3817 - 3820
a	5.5454 ± 0.0017 Å
b	18.341 ± 0.005 Å
c	18.463 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1877.8 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.2831
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1602
Goodness-of-fit parameter for all reflections included in the refinement	0.669
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.	1504848.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.	1504848.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504848.cif
42415	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504848 via cif-deposit CGI script.	1504848.cif