Crystallography Open Database

Information card for entry 2240612

Preview

Coordinates	2240612.cif
Structure factors	2240612.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	(±)-(1<i>SR</i>,5<i>SR</i>,6<i>SR</i>,7<i>SR</i>,10<i>SR</i>,11<i>SR</i>,13<i>SR</i>)-13-Benzyloxy-7-methoxymethoxy-11,15,18,18-tetramethyl-3-oxo-2,4-dioxatetracyclo[12.3.1.0^1,5^.0^6,11^]octadeca-14,16-dien-10-yl benzoate
Formula	C36 H42 O8
Calculated formula	C36 H42 O8
SMILES	[C@@]123[C@H]([C@@H]4[C@H](CC[C@@H]([C@]4(C[C@@H](C(=C(C=C1)C)C2(C)C)OCc1ccccc1)C)OC(=O)c1ccccc1)OCOC)OC(=O)O3.[C@]123[C@@H]([C@H]4[C@@H](CC[C@H]([C@@]4(C[C@H](C(=C(C=C1)C)C2(C)C)OCc1ccccc1)C)OC(=O)c1ccccc1)OCOC)OC(=O)O3
Title of publication	Crystal structure of (±)-(1<i>SR</i>,5<i>SR</i>,6<i>SR</i>,7<i>SR</i>,10<i>SR</i>,11<i>SR</i>,13<i>SR</i>)-13-benzyloxy-7-methoxymethoxy-11,15,18,18-tetramethyl-3-oxo-2,4-dioxatetracyclo[12.3.1.0^1,5^.0^6,11^]octadeca-14,16-dien-10-yl benzoate
Authors of publication	Oishi, Takeshi; Fukaya, Keisuke; Yamaguchi, Yu; Sugai, Tomoya; Watanabe, Ami; Sato, Takaaki; Chida, Noritaka
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	5
Pages of publication	490 - 493
a	10.9358 ± 0.0006 Å
b	11.6121 ± 0.0006 Å
c	13.6833 ± 0.0007 Å
α	72.148 ± 0.002°
β	86.447 ± 0.002°
γ	66.766 ± 0.002°
Cell volume	1516.36 ± 0.14 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0688
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2240612.cif 2240612.hkl
181906	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06	2240612.cif 2240612.hkl
136404	2015-05-13	cif/ hkl/ Adding structures of 2240612 via cif-deposit CGI script.	2240612.cif 2240612.hkl