Crystallography Open Database

Information card for entry 7121246

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Structure parameters

Formula	C14 H16 O4
Calculated formula	C14 H16 O4
SMILES	O1[C@H](OC)[C@@H]2Cc3cc4OCOc4cc3C[C@@H]2C1.O1[C@@H](OC)[C@H]2Cc3cc4OCOc4cc3C[C@H]2C1
Title of publication	Stereoselective synthesis of a Podophyllum lignan core by intramolecular reductive nickel-catalysis.
Authors of publication	Xiao, Jian; Cong, Xiao-Wei; Yang, Gui-Zhen; Wang, Ya-Wen; Peng, Yu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	16
Pages of publication	2040 - 2043
a	13.2065 ± 0.0013 Å
b	6.4912 ± 0.0005 Å
c	14.9358 ± 0.0016 Å
α	90°
β	110.261 ± 0.011°
γ	90°
Cell volume	1201.2 ± 0.2 Å³
Cell temperature	292.9 ± 0.5 K
Ambient diffraction temperature	292.9 ± 0.5 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1094
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1882
Weighted residual factors for all reflections included in the refinement	0.2245
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7121246.cif
228282	2019-11-17	cif/ Updating files of 7121246, 7121247, 7121248, 7121249 Original log message: Adding full bibliography for 7121246--7121249.cif.	7121246.cif
206278	2018-02-08	cif/ Adding structures of 7121246, 7121247, 7121248, 7121249 via cif-deposit CGI script.	7121246.cif