Crystallography Open Database

Information card for entry 4109191

Preview

Coordinates	4109191.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	06276
Formula	C24 H31 N3 O4
Calculated formula	C24 H31 N3 O4
SMILES	O=C1Nc2c([C@]31C[C@]14NC(=O)[C@]5(N(C1)CCCC5)C[C@@H]4C3(C)C)ccc(OC)c2OC.O=C1Nc2c([C@@]31C[C@@]14NC(=O)[C@@]5(N(C1)CCCC5)C[C@H]4C3(C)C)ccc(OC)c2OC
Title of publication	Concise Total Synthesis of (\±)-Marcfortine B
Authors of publication	Barry M. Trost; Nicolai Cramer; Heiko Bernsmann
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3086 - 3087
a	10.3506 ± 0.0012 Å
b	16.2481 ± 0.0018 Å
c	12.9422 ± 0.0015 Å
α	90°
β	107.794 ± 0.002°
γ	90°
Cell volume	2072.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0777
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
178837 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91.	4109191.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109191.cif
57946	2012-05-23	cif/ Adding structures of 4109191 via cif-deposit CGI script.	4109191.cif