Crystallography Open Database

Information card for entry 1565911

Preview

Coordinates	1565911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N O4
Calculated formula	C13 H15 N O4
SMILES	O=C1N(C(O)(c2c1cccc2)C(=C)OCC)CO
Title of publication	The Morita–Baylis–Hillman reaction for non-electron-deficient olefins enabled by photoredox catalysis
Authors of publication	Li, Long-Hai; Wei, Hao-Zhao; Wei, Yin; Shi, Min
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	5
Pages of publication	1478 - 1483
a	6.8237 ± 0.0002 Å
b	21.9249 ± 0.0006 Å
c	8.5663 ± 0.0002 Å
α	90°
β	96.654 ± 0.001°
γ	90°
Cell volume	1272.96 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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