Crystallography Open Database

Information card for entry 4027155

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Structure parameters

Formula	C18 H24 O8
Calculated formula	C18 H24 O8
SMILES	O1C(O[C@H]2[C@@H]1C1=C(OC2)CC[C@@]2(O1)OC[C@H]1OC(O[C@H]1C2=O)(C)C)(C)C
Title of publication	Discovery of a Phosphine-Mediated Cycloisomerization of Alkynyl Hemiketals: Access to Spiroketals and Dihydropyrazoles via Tandem Reactions
Authors of publication	Jaideep Saha; Chris Lorenc; Bikash Surana; Mark W. Peczuh
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3846 - 3858
a	10.15 ± 0.006 Å
b	13.718 ± 0.008 Å
c	26.178 ± 0.015 Å
α	90°
β	90°
γ	90°
Cell volume	3645 ± 4 Å³
Cell temperature	223.1 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 significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.1871
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027155.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027155.cif
81223	2013-04-14	cif/ Adding structures of 4027155 via cif-deposit CGI script.	4027155.cif