Crystallography Open Database

Information card for entry 7153846

Preview

Coordinates	7153846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H25 Br O5
Calculated formula	C25 H25 Br O5
SMILES	Brc1ccc([C@@H]([C@]2(C(=O)c3c(C2)cccc3)C(=O)OC(C)(C)C)C(=C)C(=O)OC)cc1
Title of publication	Organocatalytic enantioselective allylic alkylation of MBH carbonates with β-keto esters.
Authors of publication	Kamlar, M.; Hybelbauerová, S; Císařová, I; Veselý, J
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	28
Pages of publication	5071 - 5076
a	6.4597 ± 0.0004 Å
b	9.7895 ± 0.0006 Å
c	10.0741 ± 0.0005 Å
α	70.729 ± 0.002°
β	76.156 ± 0.002°
γ	79.307 ± 0.002°
Cell volume	579.93 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0506
Weighted residual factors for all reflections included in the refinement	0.0517
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
180324 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38.	7153846.cif
119524	2014-07-07	cif/ Updating files of 7153846, 7153847 Original log message: Adding full bibliography for 7153846--7153847.cif.	7153846.cif
114435	2014-05-24	cif/ Adding structures of 7153846, 7153847 via cif-deposit CGI script.	7153846.cif