Crystallography Open Database

Information card for entry 1565913

Preview

Coordinates	1565913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N O2
Calculated formula	C20 H21 N O2
SMILES	O=C1N(CC(C(=O)c2c1cccc2)CCCC)c1ccccc1
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	6.9435 ± 0.0002 Å
b	11.9044 ± 0.0004 Å
c	21.0418 ± 0.0007 Å
α	74.164 ± 0.001°
β	85.968 ± 0.001°
γ	83.016 ± 0.001°
Cell volume	1659.59 ± 0.09 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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