Crystallography Open Database

Information card for entry 1505435

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Structure parameters

Formula	C25 H21 Br O7
Calculated formula	C25 H21 Br O7
SMILES	Brc1ccc(cc1)C(=O)Oc1ccc2c(OC[C@@](Cc3cc(OC)c(OC)cc3)(O)C2=O)c1
Title of publication	Modified chiral triazolium salts for enantioselective benzoin cyclization of enolizable keto-aldehydes: synthesis of (+)-sappanone B.
Authors of publication	Takikawa, Hiroshi; Suzuki, Keisuke
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	14
Pages of publication	2713 - 2716
a	13.937 ± 0.006 Å
b	5.674 ± 0.002 Å
c	14.021 ± 0.006 Å
α	90°
β	90.777 ± 0.009°
γ	90°
Cell volume	1108.7 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1348
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	0.839
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.	1505435.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.	1505435.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505435.cif
45613	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505435 via cif-deposit CGI script.	1505435.cif