Crystallography Open Database

Information card for entry 2003529

2003528 << 2003529 >> 2003530

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Coordinates	2003529.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-cyano-2-methylsparteine
Formula	C17 H27 N3
Calculated formula	C17 H27 N3
SMILES	N12[C@@](CCC[C@@H]1[C@H]1C[C@@H](C2)[C@@H]2CCCCN2C1)(C)C#N
Title of publication	2-Cyano-2-methylsparteine
Authors of publication	Wolska, I.; Borowiak, T.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	6
Pages of publication	1158 - 1160
a	7.146 ± 0.001 Å
b	8.635 ± 0.003 Å
c	25.5 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1573.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0739
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for all reflections	0.1161
Weighted residual factors for significantly intense reflections	0.0913
Goodness-of-fit parameter for all reflections	1.088
Goodness-of-fit parameter for significantly intense reflections	1.197
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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