Crystallography Open Database

Information card for entry 4131633

Preview

Coordinates	4131633.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	kk4_124_4
Formula	C22 H29 N O5
Calculated formula	C22 H29 N O5
SMILES	COC(=O)N1C[C@H]2CC[C@H]([C@]34[C@H]2C[C@H]([C@H]13)[C@@]12[C@@H]4C[C@@H]1C(=O)C=C(C2)OC)OC.COC(=O)N1C[C@@H]2CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@]12[C@H]4C[C@H]1C(=O)C=C(C2)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	11.9228 ± 0.0011 Å
b	18.502 ± 0.0017 Å
c	8.6469 ± 0.0008 Å
α	90°
β	94.417 ± 0.003°
γ	90°
Cell volume	1901.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0359
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
241809 (current)	2019-11-25	cif/ Adding structures of 4131633 via cif-deposit CGI script.	4131633.cif