Crystallography Open Database

Information card for entry 1554338

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Structure parameters

Formula	C20 H25 N O4
Calculated formula	C20 H25 N O4
SMILES	O1c2c(c(=O)n(C)c3ccccc23)[C@H]2[C@H]([C@@](O)(CC[C@@H]2C1(C)C)C)O.O1c2c(c(=O)n(C)c3ccccc23)[C@@H]2[C@@H]([C@](O)(CC[C@H]2C1(C)C)C)O
Title of publication	Searching for original natural products by molecular networking: detection, isolation and total synthesis of chloroaustralasines
Authors of publication	Olivon, F.; Apel, C.; Retailleau, P.; Allard, P. M.; Wolfender, J. L.; Touboul, D.; Roussi, F.; Litaudon, M.; Desrat, S.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	14
Pages of publication	2171
a	17.0841 ± 0.0012 Å
b	18.7193 ± 0.0011 Å
c	11.1858 ± 0.0007 Å
α	90°
β	100.62 ± 0.007°
γ	90°
Cell volume	3516 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.054
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554338.cif
237138	2019-11-24	cif/ Adding structures of 1554336, 1554337, 1554338, 1554339, 1554340, 1554341, 1554342, 1554343 via cif-deposit CGI script.	1554338.cif