Crystallography Open Database

Information card for entry 4022528

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Structure parameters

Formula	C20 H24 N2 O3
Calculated formula	C20 H24 N2 O3
SMILES	O1[C@](C)(C1)C(=O)N1N(c2ccccc2)C(=O)[C@@]23[C@H]1C[C@@H](CC2)C3(C)C
Title of publication	Epoxidation of Chiral Camphor N-Enoylpyrazolidinones with Methyl(trifluoromethyl)dioxirane and Urea Hydrogen Peroxide/ Acid Anhydride: Reversal of Stereoselectivity
Authors of publication	Chai Ling Fan; Wei-Der Lee; Nai-Wei Teng; Ying-Chieh Sun; Kwunmin Chen
Journal of publication	Journal of Organic Chemistry
Year of publication	2003
Journal volume	68
Pages of publication	9816 - 9818
a	10.1762 ± 0.0002 Å
b	16.5343 ± 0.0004 Å
c	22.069 ± 0.0007 Å
α	90°
β	91.8689 ± 0.0008°
γ	90°
Cell volume	3711.3 ± 0.2 Å³
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	0.085
Residual factor for significantly intense reflections	0.056
Weighted residual factors for all reflections	0.1
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections	1.911
Goodness-of-fit parameter for significantly intense reflections	1.906
Goodness-of-fit parameter for all reflections included in the refinement	1.87
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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