Crystallography Open Database

Information card for entry 4132595

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Coordinates	4132595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 Cl3 N O2
Calculated formula	C20 H26 Cl3 N O2
SMILES	C[C@@]12CC[C@H]3[C@H]4N(C1)[C@H]1[C@@H]2[C@@]3([C@@H]2[C@]3(C1)[C@H]4C[C@H](C2)C(=O)C3)O.C(Cl)(Cl)Cl
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	10.7865 ± 0.0002 Å
b	12.1566 ± 0.0002 Å
c	14.757 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1935.04 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242540 (current)	2019-11-26	cif/ Adding structures of 4132595 via cif-deposit CGI script.	4132595.cif