Crystallography Open Database

Information card for entry 4037531

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Structure parameters

Formula	C28 H33 N O4
Calculated formula	C28 H33 N O4
SMILES	O(CC)C(=O)C(=C=C)C1(C(=O)Nc2ccccc12)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Title of publication	Fluoride-Mediated α-Selective 1,6-Conjugate Addition of Allenic Esters to p-Quinone Methides.
Authors of publication	Vaishanv, Narendra Kumar; Gupta, Ashis Kumar; Kant, Ruchir; Mohanan, Kishor
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	15
Pages of publication	8759 - 8767
a	9.761 ± 0.003 Å
b	16.583 ± 0.005 Å
c	15.105 ± 0.006 Å
α	90°
β	90.036 ± 0.008°
γ	90°
Cell volume	2445 ± 1.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0824
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1207
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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