Crystallography Open Database

Information card for entry 4131632

Preview

Coordinates	4131632.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SKI-138C
Chemical name	sarpong86
Formula	C22 H29 N O4
Calculated formula	C22 H29 N O4
SMILES	C1[C@@H]2CC[C@@H]([C@]34[C@H]5C[C@@]6(C=C[C@@H]6C=C5[C@H]([C@H]3N1C(=O)OC)C[C@H]24)OC)OC.C1[C@H]2CC[C@H]([C@@]34[C@@H]5C[C@]6(C=C[C@H]6C=C5[C@@H]([C@@H]3N1C(=O)OC)C[C@@H]24)OC)OC
Title of publication	A Unifying Synthesis Approach to the C<sub>18</sub>-, C<sub>19</sub>-, and C<sub>20</sub>-Diterpenoid Alkaloids.
Authors of publication	Kou, Kevin G. M.; Kulyk, Svitlana; Marth, Christopher J.; Lee, Jack C.; Doering, Nicolle A.; Li, Beryl X.; Gallego, Gary M.; Lebold, Terry P.; Sarpong, Richmond
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	39
Pages of publication	13882 - 13896
a	7.086 ± 0.0005 Å
b	16.5585 ± 0.001 Å
c	32.23 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3781.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0937
Residual factor for significantly intense reflections	0.0784
Weighted residual factors for significantly intense reflections	0.2156
Weighted residual factors for all reflections included in the refinement	0.2289
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241808 (current)	2019-11-25	cif/ Adding structures of 4131632 via cif-deposit CGI script.	4131632.cif