Crystallography Open Database

Information card for entry 7112887

Preview

Coordinates	7112887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 N2 O4
Calculated formula	C28 H28 N2 O4
SMILES	O=C1N2[C@H](C(=O)N3[C@]1(c1c(CC3)cc(OC)c(OC)c1)c1ccccc1)[C@@H]1[C@H](C2)[C@H]2C[C@@H]1C=C2
Title of publication	Asymmetric synthesis of synthetic alkaloids by a tandem biocatalysis/Ugi/Pictet-Spengler-type cyclization sequence.
Authors of publication	Znabet, Anass; Zonneveld, Job; Janssen, Elwin; De Kanter, Frans J. J.; Helliwell, Madeleine; Turner, Nicholas J.; Ruijter, Eelco; Orru, Romano V. A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	41
Pages of publication	7706 - 7708
a	8.8321 ± 0.0015 Å
b	7.5525 ± 0.0013 Å
c	17.175 ± 0.003 Å
α	90°
β	97.016 ± 0.003°
γ	90°
Cell volume	1137.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0359
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	1.128
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7112887.cif
112141	2014-04-30	cif/ Adding structures of 7112887 via cif-deposit CGI script.	7112887.cif