Crystallography Open Database

Information card for entry 4132594

Preview

Coordinates	4132594.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	LCM1/Acid
Chemical name	sarpong103
Formula	C27 H39 Br O6 Si
Calculated formula	C27 H39 Br O6 Si
SMILES	[C@H]1(c2cc(cc(c2C(=O)[C@]2([C@H](CC[C@H]([C@H]2C1)CO[Si](C)(C)C(C)(C)C)OC)C=C)Br)OC)C(=O)O.[C@@H]1(c2cc(cc(c2C(=O)[C@@]2([C@@H](CC[C@@H]([C@@H]2C1)CO[Si](C)(C)C(C)(C)C)OC)C=C)Br)OC)C(=O)O
Title of publication	A Benzyne Insertion Approach to Hetisine-Type Diterpenoid Alkaloids: Synthesis of Cossonidine (Davisine).
Authors of publication	Kou, Kevin G. M.; Pflueger, Jason J.; Kiho, Toshihiro; Morrill, Louis C.; Fisher, Ethan L.; Clagg, Kyle; Lebold, Terry P.; Kisunzu, Jessica K.; Sarpong, Richmond
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	26
Pages of publication	8105 - 8109
a	9.0108 ± 0.0004 Å
b	10.7633 ± 0.0004 Å
c	16.4963 ± 0.0006 Å
α	75.572 ± 0.002°
β	76.098 ± 0.002°
γ	66.854 ± 0.002°
Cell volume	1406.42 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
242538 (current)	2019-11-26	cif/ Adding structures of 4132594 via cif-deposit CGI script.	4132594.cif