Crystallography Open Database

Information card for entry 1542305

Preview

Structure parameters

Formula	C19 H24 N2 O
Calculated formula	C19 H24 N2 O
SMILES	OC[C@@H]1c2n(c3ccccc3c2C)[C@H]2N(C/C(=C/C)[C@@H]1C2)C.OC[C@@H]1[C@H]2/C(=C\C)CN([C@@H](n3c4ccccc4c(c13)C)C2)C
Title of publication	Alstoscholarisines H-J, Indole Alkaloids from Alstonia scholaris: Structural Evaluation and Bioinspired Synthesis of Alstoscholarisine H.
Authors of publication	Pan, Zhiqiang; Qin, Xu-Jie; Liu, Ya-Ping; Wu, Ting; Luo, Xiao-Dong; Xia, Chengfeng
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	4
Pages of publication	654 - 657
a	8.0376 ± 0.0008 Å
b	12.1437 ± 0.0013 Å
c	32.747 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3196.3 ± 0.6 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	0.0601
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1542305.cif
177433	2016-03-04	cif/ Updating files of 1542304, 1542305 Original log message: Adding full bibliography for 1542304--1542305.cif.	1542305.cif
174793	2016-01-23	cif/ Adding structures of 1542305 via cif-deposit CGI script.	1542305.cif