Crystallography Open Database

Information card for entry 4116494

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Coordinates	4116494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H23 N O3
Calculated formula	C16 H23 N O3
SMILES	O=C1O[C@@]23O[C@H]4C[C@H](N5[C@]4([C@H]3CC5)CCCC)[C@H]2[C@@H]1C.O=C1O[C@]23O[C@@H]4C[C@@H](N5[C@@]4([C@@H]3CC5)CCCC)[C@@H]2[C@H]1C
Title of publication	Total Synthesis of (\±)-Isostemofoline
Authors of publication	Andrew S. Kende; Terrence L. Smalley; He Huang
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	7431 - 7432
a	10.556 ± 0.0007 Å
b	12.225 ± 0.0007 Å
c	11.7344 ± 0.0008 Å
α	90°
β	105.213 ± 0.002°
γ	90°
Cell volume	1461.22 ± 0.16 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0866
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for all reflections	0.1289
Weighted residual factors for significantly intense reflections	0.1179
Goodness-of-fit parameter for all reflections	1.152
Goodness-of-fit parameter for significantly intense reflections	1.211
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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