Crystallography Open Database

Information card for entry 4036411

Preview

Coordinates	4036411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H28 O5
Calculated formula	C19 H28 O5
SMILES	[C@H]1(O[C@@H]2CC[C@@]3(C(=O)CCC[C@@]3([C@]2(CC1)C(=O)OC)O)C)C(=C)C.[C@@H]1(O[C@H]2CC[C@]3(C(=O)CCC[C@]3([C@@]2(CC1)C(=O)OC)O)C)C(=C)C
Title of publication	Asymmetric Total Synthesis of the Indole Diterpene Alkaloid Paspaline.
Authors of publication	Sharpe, Robert J.; Johnson, Jeffrey S.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	19
Pages of publication	9740 - 9766
a	39.6144 ± 0.0015 Å
b	6.5116 ± 0.0002 Å
c	13.7635 ± 0.0005 Å
α	90°
β	95.754 ± 0.002°
γ	90°
Cell volume	3532.4 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
234651 (current)	2019-11-23	cif/ Adding structures of 4036411 via cif-deposit CGI script.	4036411.cif