Crystallography Open Database

Information card for entry 1545323

Preview

Coordinates	1545323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 O5
Calculated formula	C18 H18 O5
SMILES	O=C1Oc2c([C@H](C1)c1ccc(OC)cc1)c(OC)cc(OC)c2
Title of publication	Asymmetric Synthesis of 4-Aryl-3,4-dihydrocoumarins by N-Heterocyclic Carbene Catalyzed Annulation of Phenols with Enals.
Authors of publication	Li, Guo-Tai; Li, Zhi-Ke; Gu, Qing; You, Shu-Li
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	6
Pages of publication	1318 - 1321
a	7.9588 ± 0.0009 Å
b	5.6834 ± 0.0006 Å
c	17.1239 ± 0.0019 Å
α	90°
β	90.062 ± 0.002°
γ	90°
Cell volume	774.57 ± 0.15 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	0.0334
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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