Crystallography Open Database

Information card for entry 1547905

Preview

Coordinates	1547905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H33 Br O4
Calculated formula	C29 H33 Br O4
SMILES	Brc1ccc(C(=O)O[C@@H]2[C@]3(C(=O)C[C@H]4[C@](CC2)([C@H](CC4(C)C)OCc2ccccc2)C3)C)cc1.Brc1ccc(C(=O)O[C@H]2[C@@]3(C(=O)C[C@@H]4[C@@](CC2)([C@@H](CC4(C)C)OCc2ccccc2)C3)C)cc1
Title of publication	Asymmetric Total Synthesis of (-)-Clovan-2,9-dione Using Rh(I)-Catalyzed [3 + 2 + 1] Cycloaddition of 1-Yne-vinylcyclopropane and CO.
Authors of publication	Yang, Jun; Xu, Wenbo; Cui, Qi; Fan, Xing; Wang, Lu-Ning; Yu, Zhi-Xiang
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	22
Pages of publication	6040 - 6043
a	9.8378 ± 0.0011 Å
b	10.0606 ± 0.001 Å
c	14.0335 ± 0.0012 Å
α	70.001 ± 0.009°
β	80.759 ± 0.008°
γ	83.195 ± 0.009°
Cell volume	1285.2 ± 0.2 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1742
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for significantly intense reflections	0.1968
Weighted residual factors for all reflections included in the refinement	0.2466
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
204892 (current)	2018-01-06	cif/ Updating files of 1547905 Original log message: Adding full bibliography for 1547905.cif.	1547905.cif
202932	2017-11-08	cif/ Adding structures of 1547905 via cif-deposit CGI script.	1547905.cif