Crystallography Open Database

Information card for entry 4025714

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Structure parameters

Formula	C27 H27 N O3
Calculated formula	C27 H27 N O3
SMILES	N1(C(=O)[C@](O)(c2cc(OC)ccc12)[C@@H](/C=C/CC)c1ccccc1)Cc1ccccc1
Title of publication	Stereochemical Surprises in the Lewis Acid-Mediated Allylation of Isatins
Authors of publication	Devendra J. Vyas; Roland Fröhlich; Martin Oestreich
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	6720 - 6723
a	9.16 ± 0.0002 Å
b	9.4906 ± 0.0002 Å
c	25.9204 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2253.36 ± 0.09 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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