Crystallography Open Database

Information card for entry 1553358

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Coordinates	1553358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 Cl N2 O6
Calculated formula	C15 H19 Cl N2 O6
SMILES	Clc1ccc(cn1)[C@H]1C[C@@H]2CC[C@H]1[NH2+]2.O=C(O)[C@H](O)[C@@H](O)C(=O)[O-]
Title of publication	Absolute Configuration and Pharmacology of the Poison Frog Alkaloid Phantasmidine.
Authors of publication	Fitch, Richard W.; Snider, Barry B.; Zhou, Quan; Foxman, Bruce M.; Pandya, Anshul A.; Yakel, Jerrel L.; Olson, Thao T.; Al-Muhtasib, Nour; Xiao, Yingxian; Welch, Kevin D.; Panter, Kip E.
Journal of publication	Journal of natural products
Year of publication	2018
Journal volume	81
Journal issue	4
Pages of publication	1029 - 1035
a	7.1002 ± 0.0009 Å
b	12.6795 ± 0.0015 Å
c	18.118 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1631.1 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0487
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for all reflections	0.0788
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	1.0003
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
234164 (current)	2019-11-23	cif/ Adding structures of 1553358 via cif-deposit CGI script.	1553358.cif