Crystallography Open Database

Information card for entry 4132165

Preview

Coordinates	4132165.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	nv629cr
Formula	C27 H30 N2 O6
Calculated formula	C27 H30 N2 O6
SMILES	O=C1N([C@]23[C@]4(C1)c1c(OC)c(OC)ccc1[C@@H](OC[C@@]3(NC(=O)OCc1ccccc1)CC4)C2)C.O=C1N([C@@]23[C@@]4(C1)c1c(OC)c(OC)ccc1[C@H](OC[C@]3(NC(=O)OCc1ccccc1)CC4)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	13.4422 ± 0.0004 Å
b	11.6532 ± 0.0004 Å
c	15.2777 ± 0.0005 Å
α	90°
β	99.794 ± 0.001°
γ	90°
Cell volume	2358.29 ± 0.13 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0696
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1539
Weighted residual factors for all reflections included in the refinement	0.1627
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	4132165.cif