Crystallography Open Database

Information card for entry 4024439

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Structure parameters

Formula	C21 H22 N2 O3
Calculated formula	C21 H22 N2 O3
SMILES	[C@@H]1(N[C@@H](Cc2c3ccccc3[nH]c12)C(=O)OCC)c1ccc(OC)cc1
Title of publication	Study of the Cis to Trans Isomerization of 1-Phenyl-2,3-disubstituted Tetrahydro-β-carbolines at C(1). Evidence for the Carbocation-Mediated Mechanism
Authors of publication	Hephzibah J. Kumpaty; Michael L. Van Linn; M. Shahjahan Kabir; F. Holger Försterling; Jeffrey R. Deschamps; James M. Cook
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	2771 - 2779
a	8.9054 ± 0.0005 Å
b	12.2932 ± 0.0008 Å
c	16.4551 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1801.44 ± 0.18 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0315
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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