Crystallography Open Database

Information card for entry 1513397

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Structure parameters

Formula	C35 H55 N5
Calculated formula	C35 H55 N5
SMILES	C1N2[C@H]3N4[C@@H]5N([C@H](C6=CN7[C@@H]8N(CCCC8)C[C@@H]8CCC[C@@H](C6)[C@@H]78)[C@@H]6[C@@H]4[C@@H](CCC6)CC3)CCC[C@H]5[C@@H]2CCC1
Title of publication	Myrifabine, the First Dimeric Myrioneuron Alkaloid from Myrioneuron faberi.
Authors of publication	Cao, Ming-Ming; Huang, Sheng-Dian; Di, Ying-Tong; Yuan, Chun-Mao; Zuo, Guo-Ying; Gu, Yu-Cheng; Zhang, Yu; Hao, Xiao-Jiang
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	2
Pages of publication	528 - 531
a	9.2966 ± 0.0005 Å
b	12.0684 ± 0.0007 Å
c	27.4671 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3081.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0434
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513397.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513397.cif
104488	2014-03-11	cif/ Adding structures of 1513397 via cif-deposit CGI script.	1513397.cif