Crystallography Open Database

Information card for entry 4131634

Preview

Coordinates	4131634.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	KK2-194-2
Chemical name	sarpong126
Formula	C24 H33 N O5
Calculated formula	C24 H33 N O5
SMILES	[C@]12(CN([C@@H]3[C@H]4[C@@]56C=C[C@@H](C[C@H]5[C@]3([C@H](CC1)OC)[C@@H]2C4)C(=O)C6(OC)OC)C(=O)C)C.[C@@]12(CN([C@H]3[C@@H]4[C@]56C=C[C@H](C[C@@H]5[C@@]3([C@@H](CC1)OC)[C@H]2C4)C(=O)C6(OC)OC)C(=O)C)C
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	8.3725 ± 0.0004 Å
b	9.6019 ± 0.0004 Å
c	13.9337 ± 0.0006 Å
α	96.521 ± 0.002°
β	102.919 ± 0.002°
γ	104.785 ± 0.002°
Cell volume	1038.21 ± 0.08 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	0.0401
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
241810 (current)	2019-11-25	cif/ Adding structures of 4131634 via cif-deposit CGI script.	4131634.cif