Crystallography Open Database

Information card for entry 4023619

Preview

Coordinates	4023619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19.33 H25.67 Cl0.67 N O4
Calculated formula	C19.3333 H25.6667 Cl0.666667 N O4
SMILES	N12C(=O)CC[C@H]3CCC[C@@]13c1cc(c(cc1C[C@@H]2CO)OC)OC.C(Cl)Cl
Title of publication	Asymmetric Synthesis of Tetracyclic Benzo[a]quinolizidine Targets
Authors of publication	Steven M. Allin; Sean N. Gaskell; Mark R. J. Elsegood; William P. Martin
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	6448 - 6451
a	11.0731 ± 0.0009 Å
b	9.0461 ± 0.0007 Å
c	27.116 ± 0.002 Å
α	90°
β	96.247 ± 0.0015°
γ	90°
Cell volume	2700 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1595
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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