Crystallography Open Database

Information card for entry 4132154

Preview

Coordinates	4132154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 N O5
Calculated formula	C19 H21 N O5
SMILES	C(#N)CC1(c2c(c(ccc2CCC1=O)OC)OC)C/C=C/C(=O)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	7.6302 ± 0.0006 Å
b	8.8519 ± 0.0006 Å
c	12.7508 ± 0.0009 Å
α	87.503 ± 0.006°
β	87.653 ± 0.006°
γ	87.251 ± 0.006°
Cell volume	858.75 ± 0.11 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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