Crystallography Open Database

Information card for entry 4035115

Preview

Coordinates	4035115.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H79 Cl3 N6 O5
Calculated formula	C62 H79 Cl3 N6 O5
SMILES	n1(c2c(CCN3C[C@@H]4C[C@H](CC)[C@H]3[C@H]2C4)c2ccc(cc12)[C@@H]1c2[nH]c3c(c2C[C@@H]2N(C[C@H]([C@H](C1)[C@@H]2C(=O)OC)CC)C)cccc3)[C@@H]1c2[nH]c3c(c2C[C@@H]2N(C[C@H]([C@H](C1)[C@@H]2C(=O)OC)CC)C)cccc3.ClC(Cl)Cl.O
Title of publication	Ervadivamines A and B, Two Unusual Trimeric Monoterpenoid Indole Alkaloids from Ervatamia divaricata.
Authors of publication	Liu, Zhi-Wen; Zhang, Jian; Li, Song-Tao; Liu, Ming-Qun; Huang, Xiao-Jun; Ao, Yun-Lin; Fan, Chun-Lin; Zhang, Dong-Mei; Zhang, Qing-Wen; Ye, Wen-Cai; Zhang, Xiao-Qi
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	17
Pages of publication	10613 - 10618
a	11.96003 ± 0.00019 Å
b	17.9032 ± 0.0002 Å
c	28.5501 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	6113.23 ± 0.15 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
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	0.0747
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.21
Weighted residual factors for all reflections included in the refinement	0.2162
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
226601 (current)	2019-11-11	cif/ Adding structures of 4035115 via cif-deposit CGI script.	4035115.cif