Crystallography Open Database

Information card for entry 1558428

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Coordinates	1558428.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(2S,3aR,8aS)-dimethyl 3a-(N-trifluoroacetyl-1,4-dihydro-4-pyridyl)-8- trifluoroacetyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole-1, 2-dicarboxylate
Formula	C23 H19 F6 N3 O6
Calculated formula	C23 F6 N3 O6
SMILES	FC(F)(F)C(=O)N1c2c([C@@]3(C[C@H](N([C@H]13)C(=O)OC)C(=O)OC)C1C=CN(C=C1)C(=O)C(F)(F)F)cccc2
Title of publication	Cyclisation of Tryptophans. III. The Crystal Structure of a Product Derived from Trifluoroacetylation of Nb-Methoxycarbonyl-L-Tryptophan Methyl Ester in Pyridine
Authors of publication	Anthoni, Uffe; Christophersen, Carsten; Obel, Andreas; Nielsen, Per Halfdan
Journal of publication	Acta Chemica Scandinavica
Year of publication	1994
Journal volume	48
Pages of publication	334 - 339
a	8.964 ± 0.002 Å
b	14.404 ± 0.002 Å
c	17.673 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2281.9 ± 0.9 Å³
Ambient diffraction temperature	122 K
Number of distinct elements	5
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	0.0335
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
253475 (current)	2020-06-26	cif/ Adding structures of 1558428 via cif-deposit CGI script.	1558428.cif