Crystallography Open Database

Information card for entry 1558449

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Coordinates	1558449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22.61 H25.48 O7
Calculated formula	C22.607 H25.476 O7
Title of publication	Hydroxy-neo-Clerodanes and 5,10-seco-neo-Clerodanes from Salvia decora
Authors of publication	Rivera-Chávez, José; Bustos-Brito, Celia; Aguilar-Ramírez, Enrique; Martínez-Otero, Diego; Rosales-Vázquez, Luis D.; Dorazco-González, Alejandro; Cano-Sánchez, Patricia
Journal of publication	Journal of Natural Products
Year of publication	2020
a	12.3816 ± 0.0004 Å
b	7.604 ± 0.0003 Å
c	21.7468 ± 0.0007 Å
α	90°
β	101.769 ± 0.0012°
γ	90°
Cell volume	2004.41 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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