Crystallography Open Database

Information card for entry 4123837

Preview

Coordinates	4123837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H52 O6
Calculated formula	C40 H52 O6
SMILES	O=C1[C@H]2[C@H](CCCC2)C(C[C@H](C1)c1ccc(OC)cc1)(C(=O)OC1C2CC3CC1CC(C2)C3)C(=O)OC1C2CC3CC1CC(C2)C3
Title of publication	Asymmetric Annulation of Donor-Acceptor Cyclopropanes with Dienes.
Authors of publication	Xu, Hao; Hu, Jiang-Lin; Wang, Lijia; Liao, Saihu; Tang, Yong
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	25
Pages of publication	8006 - 8009
a	11.0266 ± 0.0002 Å
b	13.483 ± 0.0002 Å
c	11.3181 ± 0.0002 Å
α	90°
β	91.664 ± 0.001°
γ	90°
Cell volume	1681.97 ± 0.05 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.1439
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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