Crystallography Open Database

Information card for entry 4035116

Preview

Coordinates	4035116.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H78 N6 O5
Calculated formula	C62 H78 N6 O5
SMILES	O=C(OC)[C@@H]1[C@H]2N(C[C@H]([C@@H]1C[C@H](n1c3cc(c(OC)cc3c3c1[C@H]1[C@H]4N(CC3)C[C@H](C[C@@H]4CC)C1)[C@@H]1c3[nH]c4c(c3C[C@@H]3N(C[C@H]([C@@H]([C@@H]3C(=O)OC)C1)CC)C)cccc4)c1[nH]c3c(c1C2)cccc3)CC)C
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	12.6557 ± 0.0002 Å
b	17.4453 ± 0.0003 Å
c	29.2029 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	6447.49 ± 0.19 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	0.0461
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
226602 (current)	2019-11-11	cif/ Adding structures of 4035116 via cif-deposit CGI script.	4035116.cif