Crystallography Open Database

Information card for entry 1508560

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Structure parameters

Formula	C18 H22 Cl N O5
Calculated formula	C18 H22 Cl N O5
SMILES	C1=C[C@H](C[C@H]2[C@@]31[C@H](C[N+]2([C@H](c1cc2c(cc31)OCO2)O)C)O)OC.[Cl-]
Title of publication	Cytotoxic alkaloids from the whole plants of zephyranthes Candida.
Authors of publication	Luo, Zengwei; Wang, Fuqian; Zhang, Jinwen; Li, Xingyao; Zhang, Mengke; Hao, Xincai; Xue, Yongbo; Li, Yan; Horgen, F. David; Yao, Guangmin; Zhang, Yonghui
Journal of publication	Journal of natural products
Year of publication	2012
Journal volume	75
Journal issue	12
Pages of publication	2113 - 2120
a	10.0493 ± 0.0012 Å
b	10.0493 ± 0.0012 Å
c	17.167 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1733.7 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.117
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.1496
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508560.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.	1508560.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508560.cif
72058	2013-01-21	cif/ Adding structures of 1508560 via cif-deposit CGI script.	1508560.cif