Crystallography Open Database

Information card for entry 1558318

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Structure parameters

Formula	C22 H27 N O7
Calculated formula	C22 H27 N O7
SMILES	[C@@]1(CCC(=O)O1)([C@H]1CC([C@@H]1CCC(=O)C)(C)C)COC(=O)c1ccc(cc1)N(=O)=O
Title of publication	A Concise Bioinspired Semisynthesis of Rumphellaones A-C and Their C-8 Epimers from β-Caryophyllene.
Authors of publication	Stakanovs, Georgijs; Mishnev, Anatoly; Rasina, Dace; Jirgensons, Aigars
Journal of publication	Journal of natural products
Year of publication	2020
Journal volume	83
Journal issue	6
Pages of publication	2004 - 2009
a	18.754 ± 0.0002 Å
b	9.0751 ± 0.0001 Å
c	26.1928 ± 0.0003 Å
α	90°
β	102.75 ± 0.001°
γ	90°
Cell volume	4347.95 ± 0.08 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1695
Weighted residual factors for all reflections included in the refinement	0.1765
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
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.	1558318.cif
253727	2020-07-04	cif/ Updating files of 1558318, 1558319 Original log message: Adding full bibliography for 1558318--1558319.cif.	1558318.cif
253181	2020-06-17	cif/ Adding structures of 1558318 via cif-deposit CGI script.	1558318.cif