Crystallography Open Database

Information card for entry 1520657

1520656 << 1520657 >> 1520658

Preview

Coordinates	1520657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 Br O5
Calculated formula	C18 H17 Br O5
SMILES	Brc1ccc(cc1)/C=C1\OC2=C([C@]1(O)C(=O)OCC)C(=O)CCC2
Title of publication	Chiral Phosphine-Silver(I) Complex Catalyzed Enantioselective Interrupted Feist-Bénary Reaction with Ynones: The Aldol-Cycloisomerization Cascade.
Authors of publication	Sinha, Debarshi; Biswas, Arnab; Singh, Vinod K.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	13
Pages of publication	3302 - 3305
a	5.6762 ± 0.0006 Å
b	10.5443 ± 0.0011 Å
c	14.1611 ± 0.0014 Å
α	90°
β	100.294 ± 0.004°
γ	90°
Cell volume	833.92 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0872
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	0.904
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
140257 (current)	2015-07-05	cif/ Updating files of 1520657 Original log message: Adding full bibliography for 1520657.cif.	1520657.cif
139602	2015-06-25	cif/ Adding structures of 1520657 via cif-deposit CGI script.	1520657.cif