Crystallography Open Database

Information card for entry 4130248

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Structure parameters

Formula	C20 H30 O3
Calculated formula	C20 H30 O3
SMILES	O1C(=O)[C@@H]([C@H](O)C(C)(C)C)[C@@H]([C@H]1Cc1ccccc1)CCCC.O1C(=O)[C@H]([C@@H](O)C(C)(C)C)[C@H]([C@@H]1Cc1ccccc1)CCCC
Title of publication	A Chiral Electrophilic Selenium Catalyst for Highly Enantioselective Oxidative Cyclization.
Authors of publication	Kawamata, Yu; Hashimoto, Takuya; Maruoka, Keiji
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	16
Pages of publication	5206 - 5209
a	6.322 ± 0.003 Å
b	11.622 ± 0.006 Å
c	12.849 ± 0.006 Å
α	97.27 ± 0.02°
β	90.705 ± 0.009°
γ	100.009 ± 0.014°
Cell volume	921.7 ± 0.8 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0586
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4130248.cif
240750	2019-11-25	cif/ Adding structures of 4130248 via cif-deposit CGI script.	4130248.cif