Crystallography Open Database

Information card for entry 1534115

Preview

Coordinates	1534115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H25 N3 O2
Calculated formula	C33 H25 N3 O2
SMILES	O1c2c(C3(c4c(N(Cc5ccccc5)C3=O)cccc4)C(=C1N)C#N)cccc2C/C=C/c1ccccc1
Title of publication	Divergent Cyclization Reactions of Morita-Baylis-Hillman Carbonates of 2-Cyclohexenone and Isatylidene Malononitriles.
Authors of publication	Peng, Jing; Ran, Guang-Yao; Du, Wei; Chen, Ying-Chun
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	18
Pages of publication	4490 - 4493
a	16.9438 ± 0.0002 Å
b	7.2054 ± 0.0001 Å
c	21.3218 ± 0.0003 Å
α	90°
β	95.864 ± 0.001°
γ	90°
Cell volume	2589.49 ± 0.06 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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