Crystallography Open Database

Information card for entry 7056167

Preview

Coordinates	7056167.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MK-POCL3-R
Chemical name	5,7-dimethyl-2-(propan-2-ylidene)-1,2,3,4,5,13-hexahydro-1,5- methanooxocino[3,2-a]carbazole
Formula	C23 H25 N O
Calculated formula	C23 H25 N O
SMILES	[nH]1c2ccccc2c2cc(c3c(c12)[C@H]1C(=C(C)C)CC[C@@](O3)(C1)C)C.[nH]1c2ccccc2c2cc(c3c(c12)[C@@H]1C(=C(C)C)CC[C@](O3)(C1)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	8.4284 ± 0.0006 Å
b	18.5039 ± 0.0014 Å
c	23.3119 ± 0.0016 Å
α	90°
β	93.851 ± 0.005°
γ	90°
Cell volume	3627.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.176
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.1726
Weighted residual factors for all reflections included in the refinement	0.2269
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
203412 (current)	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7056167.cif
196621	2017-05-11	cif/ Adding structures of 7056166, 7056167 via cif-deposit CGI script.	7056167.cif