Crystallography Open Database

Information card for entry 4024732

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Structure parameters

Formula	C30 H26 Cl F17 N2 O6
Calculated formula	C30 H26 Cl F17 N2 O6
SMILES	ClCC(=O)N1[C@]([C@H]2C(=O)N(C(=O)[C@H]2[C@H]1c1ccc(OC)cc1)CC)(C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C.ClCC(=O)N1[C@@]([C@@H]2C(=O)N(C(=O)[C@@H]2[C@@H]1c1ccc(OC)cc1)CC)(C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C
Title of publication	Aryl-Csp3 Bond Rotation Barriers of 2-Aryl Perhydropyrrolo[3,4-c]pyrrole-1,3-diones
Authors of publication	Krishnan Damodaran; Simon D. Nielsen; Steven J. Geib; Wei Zhang; Yimin Lu; Dennis P. Curran
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	5481 - 5485
a	20.7647 ± 0.0012 Å
b	9.8833 ± 0.0006 Å
c	17.6665 ± 0.001 Å
α	90°
β	108.686 ± 0.001°
γ	90°
Cell volume	3434.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1256
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.163
Weighted residual factors for all reflections included in the refinement	0.1825
Goodness-of-fit parameter for all reflections included in the refinement	0.973
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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