Crystallography Open Database

Information card for entry 7218820

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Structure parameters

Formula	C38 H42 N2 O6
Calculated formula	C38 H42 N2 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
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	7.12371 ± 0.0001 Å
b	11.92092 ± 0.00016 Å
c	38.3027 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3252.71 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 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	0.0323
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218820.cif
180519	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.	7218820.cif
127558	2014-11-20	cif/ Adding structures of 7218820, 7218821, 7218822 via cif-deposit CGI script.	7218820.cif