Crystallography Open Database

Information card for entry 1548649

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Structure parameters

Formula	C45 H58 N4 O7
Calculated formula	C45 H58 N4 O7
SMILES	O(C)C(=O)[C@@]1([C@H]2N(C)C/C(=C/C)[C@@H]1C[C@@H](c1[nH]c3c(c1C2)cccc3)c1c2[nH]c3[C@]4([C@H]5N(CCc3c2ccc1OC)C[C@@H](C4)C[C@@H]5CC)C(=O)OC)CO.OC
Title of publication	Taburnaemines A–I, Cytotoxic Vobasinyl-Iboga-Type Bisindole Alkaloids from Tabernaemontana corymbosa
Authors of publication	Zhang, Yu; Yuan, Yu-Xi; Goto, Masuo; Guo, Ling-Li; Li, Xiao-Nian; Morris-Natschke, Susan L.; Lee, Kuo-Hsiung; Hao, Xiao-Jiang
Journal of publication	Journal of Natural Products
Year of publication	2018
a	11.9273 ± 0.0002 Å
b	15.9773 ± 0.0003 Å
c	20.8434 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3972.04 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0318
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548649.cif
205040	2018-01-11	cif/ Adding structures of 1548649 via cif-deposit CGI script.	1548649.cif