Crystallography Open Database

Information card for entry 1504604

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Structure parameters

Formula	C16 H17 Br O3
Calculated formula	C16 H17 Br O3
SMILES	Brc1ccc(OC)cc1C[C@@H](O)c1ccc(OC)cc1
Title of publication	Asymmetric synthesis of corsifuran A by an enantioselective oxazaborolidine reduction.
Authors of publication	Adams, Harry; Gilmore, Nathan J.; Jones, Simon; Muldowney, Mark P.; von Reuss, Stephan H.; Vemula, Ramesh
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	7
Pages of publication	1457 - 1460
a	4.668 ± 0.002 Å
b	13.096 ± 0.006 Å
c	24.086 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	1472.4 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0673
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504604.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.	1504604.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504604.cif
42216	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504604 via cif-deposit CGI script.	1504604.cif