Crystallography Open Database

Information card for entry 4130249

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Structure parameters

Formula	C26 H33 N O5
Calculated formula	C26 H33 N O5
SMILES	O(C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)[C@@H]1c2c(ccc(OC)c2)CC1(C)C
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	25.1792 ± 0.0005 Å
b	9.4169 ± 0.0002 Å
c	32.0162 ± 0.0006 Å
α	90°
β	105.52 ± 0.001°
γ	90°
Cell volume	7314.6 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1311
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.1731
Weighted residual factors for all reflections included in the refinement	0.2536
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	4130249.cif
255262	2020-08-12	cif/4 Fixing Z values and formulae	4130249.cif
240751	2019-11-25	cif/ Adding structures of 4130249 via cif-deposit CGI script.	4130249.cif