Crystallography Open Database

Information card for entry 4123837

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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

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123837.cif
140113	2015-07-05	cif/ Updating files of 4123835, 4123836, 4123837, 4123838, 4123839 Original log message: Adding full bibliography for 4123835--4123839.cif.	4123837.cif
139347	2015-06-19	cif/ Adding structures of 4123837 via cif-deposit CGI script.	4123837.cif