Crystallography Open Database

Information card for entry 4132164

Preview

Coordinates	4132164.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	nv632cr
Formula	C20 H23 N O5
Calculated formula	C20 H23 N O5
SMILES	O=C1N([C@@]23[C@@]4(C1)c1c(OC)c(OC)ccc1[C@H](OC[C@@]3(CC4)C=O)C2)C.O=C1N([C@]23[C@]4(C1)c1c(OC)c(OC)ccc1[C@@H](OC[C@]3(CC4)C=O)C2)C
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	7.9677 ± 0.0002 Å
b	9.2454 ± 0.0002 Å
c	11.7448 ± 0.0003 Å
α	83.4692 ± 0.0008°
β	88.5722 ± 0.0009°
γ	80.9664 ± 0.0009°
Cell volume	848.88 ± 0.04 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0567
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242196 (current)	2019-11-26	cif/ Adding structures of 4132153, 4132154, 4132155, 4132156, 4132157, 4132158, 4132159, 4132160, 4132161, 4132162, 4132163, 4132164, 4132165, 4132166, 4132167, 4132168 via cif-deposit CGI script.	4132164.cif