Crystallography Open Database

Information card for entry 7056166

Preview

Coordinates	7056166.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,2,6,6,13-pentamethyl-3-methylene-2,2a,2a1,3,4,5,5a,6-octahydroindolo[3,2,1-de]pyrano[5,4,3,2-lmn]-phenanthridine
Formula	C26 H29 N O
Calculated formula	C26 H29 N O
SMILES	O1c2c3c4n(c5c(c4cc2C)cccc5)C([C@H]2[C@@H]3[C@@H](C1(C)C)C(=C)CC2)(C)C
Title of publication	POCl3-mediated Cyclization of (+)-S-Mahanimbine Led to the Divergent Synthesis of Natural Product Derivatives with Antiplasmodial Activity.
Authors of publication	Yedukondalu, Nalli; Thakur, Vandana; Mohmmed, Asif; Gupta, Vivek; Ali, Asif
Journal of publication	New J. Chem.
Year of publication	2017
a	11.5077 ± 0.001 Å
b	12.262 ± 0.0007 Å
c	15.7286 ± 0.0011 Å
α	90°
β	109.805 ± 0.009°
γ	90°
Cell volume	2088.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
196621 (current)	2017-05-11	cif/ Adding structures of 7056166, 7056167 via cif-deposit CGI script.	7056166.cif