Crystallography Open Database

Information card for entry 1565912

Preview

Coordinates	1565912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N O2
Calculated formula	C22 H23 N O2
SMILES	O=C1N(C(O)(c2c1cccc2)C1=CCCCCCC1)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	11.917 ± 0.0003 Å
b	7.3388 ± 0.0002 Å
c	20.1019 ± 0.0005 Å
α	90°
β	92.932 ± 0.001°
γ	90°
Cell volume	1755.74 ± 0.08 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	0.0543
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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