Crystallography Open Database

Information card for entry 4519095

4519094 << 4519095 >> 4519096

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Coordinates	4519095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 O4
Calculated formula	C28 H26 O4
SMILES	O=C1c2c(O[C@H]([C@@]1(CC(=C)Cc1ccccc1)C(=O)OCC)c1ccccc1)cccc2
Title of publication	Dynamic Kinetic Resolution of Flavonoids via Asymmetric Allylic Alkylation: Construction of Two Contiguous Stereogenic Centers on Nucleophiles
Authors of publication	Liu, Li-Xia; Huang, Wen-Jun; Xie, Qing-Xian; Wu, Bo; Yu, Chang-Bin; Zhou, Yong-Gui
Journal of publication	ACS Catalysis
Year of publication	2021
Pages of publication	12859 - 12863
a	11.6722 ± 0.0002 Å
b	8.213 ± 0.0002 Å
c	12.1784 ± 0.0002 Å
α	90°
β	100.115 ± 0.001°
γ	90°
Cell volume	1149.32 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0481
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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