Crystallography Open Database

Information card for entry 1555186

Preview

Coordinates	1555186.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H29 N O5
Calculated formula	C22 H29 N O5
SMILES	O=C1N(Cc2ccccc2)[C@H]2[C@@]([C@@H]1O)([C@]1([C@H](OCOC)CC2)CCCC1=O)C.O=C1N(Cc2ccccc2)[C@@H]2[C@]([C@H]1O)([C@]1([C@@H](OCOC)CC2)C(=O)CCC1)C
Title of publication	Exploration of 1,3-dipolar cycloaddition reactions to construct the core skeleton of Calyciphylline A-type alkaloids
Authors of publication	Zhong, Jiaxin; He, Haibing; Gao, Shuanhu
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	22
Pages of publication	3781
a	8.3885 ± 0.0001 Å
b	24.6653 ± 0.0002 Å
c	19.7148 ± 0.0001 Å
α	90°
β	97.294 ± 0.001°
γ	90°
Cell volume	4046.08 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
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
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1555186.cif
238375	2019-11-24	cif/ Adding structures of 1555184, 1555185, 1555186 via cif-deposit CGI script.	1555186.cif