Crystallography Open Database

Information card for entry 4132161

Preview

Coordinates	4132161.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	494a
Formula	C12 H14 O3
Calculated formula	C12 H14 O3
SMILES	c1(c(ccc2CCC(=O)Cc12)OC)OC
Title of publication	Total Synthesis of the Norhasubanan Alkaloid Stephadiamine.
Authors of publication	Hartrampf, Nina; Winter, Nils; Pupo, Gabriele; Stoltz, Brian M.; Trauner, Dirk
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	28
Pages of publication	8675 - 8680
a	4.2298 ± 0.0002 Å
b	19.7579 ± 0.0011 Å
c	12.2515 ± 0.0006 Å
α	90°
β	97.8156 ± 0.0018°
γ	90°
Cell volume	1014.37 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0802
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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