Crystallography Open Database

Information card for entry 1503468

Preview

Coordinates	1503468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H26 N2 O5
Calculated formula	C25 H26 N2 O5
SMILES	[C@H]1(N([C@H](Cc2c3ccccc3[nH]c12)C(=O)OC)Cc1ccccc1)CC(=O)CC(=O)OC
Title of publication	Brønsted Acid mediated cyclization of enaminones. Rapid and efficient access to the tetracyclic framework of the strychnos alkaloids.
Authors of publication	Edwankar, Rahul V.; Edwankar, Chitra R.; Namjoshi, Ojas A.; Deschamps, Jeffrey R.; Cook, James M.
Journal of publication	Journal of natural products
Year of publication	2012
Journal volume	75
Journal issue	2
Pages of publication	181 - 188
a	7.9956 ± 0.0008 Å
b	12.2939 ± 0.0013 Å
c	11.3263 ± 0.0011 Å
α	90°
β	91.511 ± 0.002°
γ	90°
Cell volume	1112.96 ± 0.19 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0457
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503468.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503468.cif
37850	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503468 via cif-deposit CGI script.	1503468.cif