Crystallography Open Database

Information card for entry 2020806

2020805 << 2020806 >> 2020807

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Structure parameters

Chemical name	<i>rac</i>-<i>N</i>-[(1<i>S</i>,2<i>R</i>,3<i>S</i>)-2-Methyl-3-(5-methylfuran-2-yl)-1-phenyl-3-(pivalamido)propyl]benzamide
Formula	C27 H32 N2 O3
Calculated formula	C27 H32 N2 O3
SMILES	N(C(=O)c1ccccc1)[C@@H]([C@H]([C@H](NC(=O)C(C)(C)C)c1oc(cc1)C)C)c1ccccc1.N(C(=O)c1ccccc1)[C@H]([C@@H]([C@@H](NC(=O)C(C)(C)C)c1oc(cc1)C)C)c1ccccc1
Title of publication	Synthesis and crystal structures of two structurally related kryptoracemates
Authors of publication	Kramer, Philipp; Bolte, Michael
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	7
Pages of publication	575 - 581
a	9.9801 ± 0.0004 Å
b	18.854 ± 0.0008 Å
c	26.1414 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4918.9 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0813
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1254
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	0.984
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199093 (current)	2017-07-25	cif/ hkl/ Adding structures of 2020806, 2020807 via cif-deposit CGI script.	2020806.cif 2020806.hkl