Crystallography Open Database

Information card for entry 7218821

Preview

Coordinates	7218821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 N4 O6
Calculated formula	C42 H48 N4 O6
SMILES	N1([C@@H]2c3cc(Oc4c5[C@@H](N(CCc5cc(OC)c4OC)C)Cc4ccc(OC)c(Oc5ccc(C2)cc5)c4)c(OC)cc3CC1)C.N#CC.N#CC
Title of publication	Synthesis, crystal structures and phase transformation of the new solid-state forms of tetrandrine
Authors of publication	Zhou, Zhengzheng; Tong, Henry H. Y.; Li, Liang; Shek, Fanny L. Y.; Lv, Yang; Zheng, Ying
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	4
Journal issue	107
Pages of publication	62586
a	9.70383 ± 0.0001 Å
b	15.06419 ± 0.00015 Å
c	26.1648 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3824.78 ± 0.07 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180519 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/88.	7218821.cif
127558	2014-11-20	cif/ Adding structures of 7218820, 7218821, 7218822 via cif-deposit CGI script.	7218821.cif