Crystallography Open Database

Information card for entry 4131637

Preview

Coordinates	4131637.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SKI-138D1
Chemical name	sarpong85
Formula	C22 H29 N O4
Calculated formula	C22 H29 N O4
SMILES	C1[C@@H]2CC[C@@H]([C@]34[C@@H]5C[C@H]6C=C[C@@H]7[C@]6([C@]57[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@@H]6C=C[C@H]7[C@@]6([C@@]57[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	10.1894 ± 0.0004 Å
b	14.3413 ± 0.0005 Å
c	14.4462 ± 0.0005 Å
α	69.53 ± 0.002°
β	89.57 ± 0.002°
γ	78.333 ± 0.002°
Cell volume	1932.25 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0865
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.1896
Weighted residual factors for all reflections included in the refinement	0.2049
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
241813 (current)	2019-11-25	cif/ Adding structures of 4131637 via cif-deposit CGI script.	4131637.cif