Crystallography Open Database

Information card for entry 2240943

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Structure parameters

Common name	preaustinoid A1
Chemical name	(5a<i>R</i>,7a<i>S</i>,8<i>R</i>,10<i>S</i>,12<i>R</i>,13a<i>R</i>,13b<i>S</i>)-Methyl 10-hydroxy-5,5,7a,10,12,13b-hexamethyl-14-methylene-3,9,11-trioxohexadecahydro-8,12-methanocycloocta[3,4]benzo[1,2-<i>c</i>]oxepine-8-carboxylate
Formula	C26 H36 O7
Calculated formula	C26 H36 O7
SMILES	O1C(=O)CC[C@]2([C@@H]3C[C@]4(C(=O)[C@](O)(C(=O)[C@]([C@]3(CC[C@@H]2C1(C)C)C)(C(=O)OC)C4=C)C)C)C
Title of publication	Crystal structure and absolute configuration of preaustinoid A1
Authors of publication	Stierle, Andrea; Stierle, Donald; Decato, Daniel
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	8
Pages of publication	o596 - o597
a	8.3169 ± 0.0004 Å
b	13.8064 ± 0.0006 Å
c	19.9243 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2287.84 ± 0.18 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
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	0.0611
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.165
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181909 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09	2240943.cif 2240943.hkl
152445	2015-07-23	cif/ hkl/ Adding structures of 2240943 via cif-deposit CGI script.	2240943.cif 2240943.hkl