Crystallography Open Database

Information card for entry 1504835

Preview

Coordinates	1504835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H52 N2 O12
Calculated formula	C38 H52 N2 O12
SMILES	N1([C@H]2Cc3c(cc(OC)c(O)c3[C@@]3(CC(=O)C(=C[C@H]23)OC)CC1)c1cc(OC)c(O)c2c1C[C@@H]1N(CC[C@@]32CC(=O)C(=C[C@H]13)OC)C)C.O.O.O.O
Title of publication	pH-dependent, stereoselective dimerization of sinomenine.
Authors of publication	Deng, Zhang-Shuang; Zhao, Yu; He, Cui-Cui; Jin, Jie; He, Yun-Mian; Li, Jian-Xin
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	17
Pages of publication	3879 - 3882
a	9.2012 ± 0.0008 Å
b	9.6796 ± 0.0008 Å
c	21.1948 ± 0.0017 Å
α	90°
β	93.783 ± 0.001°
γ	90°
Cell volume	1883.6 ± 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	0.0652
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	0.916
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.	1504835.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504835.cif
42403	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504835 via cif-deposit CGI script.	1504835.cif