Crystallography Open Database

Information card for entry 4131635

Preview

Coordinates	4131635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H29 N O5
Calculated formula	C22 H29 N O5
SMILES	COC(=O)N1C[C@H]2CC[C@H]([C@@]34[C@@H]1[C@@H](C[C@@H]23)[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]1[C@H](C[C@H]23)[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	7.8766 ± 0.0006 Å
b	8.5007 ± 0.0007 Å
c	14.5992 ± 0.0012 Å
α	97.716 ± 0.004°
β	92.753 ± 0.004°
γ	101.587 ± 0.004°
Cell volume	946.09 ± 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	0.047
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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
241811 (current)	2019-11-25	cif/ Adding structures of 4131635 via cif-deposit CGI script.	4131635.cif