Crystallography Open Database

Information card for entry 4026868

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Structure parameters

Formula	C17 H18 O5
Calculated formula	C17 H18 O5
SMILES	o1c(=O)ccc2cc3[C@@H]4[C@H](C(Oc3cc12)(C)C)OC(O4)(C)C
Title of publication	Enantioselective Total Synthesis of (+)-Scuteflorin A Using Organocatalytic Asymmetric Epoxidation
Authors of publication	Christopher J. Bartlett; David P. Day; Yohan Chan; Steven M. Allin; Michael J. McKenzie; Alexandra M. Z. Slawin; Philip C. Bulman Page
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	772 - 774
a	23.18 ± 0.03 Å
b	5.353 ± 0.006 Å
c	12.036 ± 0.013 Å
α	90°
β	90.93 ± 0.03°
γ	90°
Cell volume	1493 ± 3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.2189
Residual factor for significantly intense reflections	0.1817
Weighted residual factors for significantly intense reflections	0.4014
Weighted residual factors for all reflections included in the refinement	0.4379
Goodness-of-fit parameter for all reflections included in the refinement	1.187
Diffraction radiation wavelength	0.71073 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.	4026868.cif
178447	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026868.cif
80922	2013-04-11	cif/ Adding structures of 4026868 via cif-deposit CGI script.	4026868.cif