Crystallography Open Database

Information card for entry 2236284

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Structure parameters

Chemical name	Tetra-<i>tert</i>-butyl 13,14-dioxapentacyclo[8.2.1.1^4,7^.0^2,9^.0^3,8^]tetradeca- 5,11-diene-5,6,11,12-tetracarboxylate
Formula	C32 H44 O10
Calculated formula	C32 H44 O10
SMILES	O=C(C1=C(C(=O)OC(C)(C)C)[C@H]2O[C@@H]1[C@H]1[C@@H]2[C@H]2[C@@H]1[C@H]1O[C@@H]2C(=C1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(C)(C)C
Title of publication	Tetra-<i>tert</i>-butyl 13,14-dioxapentacyclo[8.2.1.1^4,7^.0^2,9^.0^3,8^]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
Authors of publication	Lough, Alan J.; Jack, Kelsey; Tam, William
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	10
Pages of publication	o2962
a	5.8376 ± 0.001 Å
b	9.4895 ± 0.0017 Å
c	14.924 ± 0.003 Å
α	99.926 ± 0.004°
β	98.545 ± 0.004°
γ	100.462 ± 0.004°
Cell volume	786.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0481
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2236284.cif 2236284.hkl
181284	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/62.	2236284.cif 2236284.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2236284.cif 2236284.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2236284.cif 2236284.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2236284.cif 2236284.hkl
74188	2013-02-22	hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013.	2236284.cif 2236284.hkl
69853	2012-12-21	cif/ Adding structures of 2236284 via cif-deposit CGI script.	2236284.cif