Crystallography Open Database

Information card for entry 2020807

2020806 << 2020807 >> 2020808

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Structure parameters

Chemical name	<i>rac</i>-<i>N</i>-[(1<i>S</i>,2<i>S</i>,3<i>R</i>)-2-Methyl-3-(5-methylfuran-2-yl)-1-phenyl-3-(propionamido)propyl]benzamide dichloromethane hemisolvate
Formula	C25.5 H29 Cl N2 O3
Calculated formula	C25.5 H29 Cl N2 O3
SMILES	N(C(=O)c1ccccc1)[C@@H]([C@@H]([C@@H](NC(=O)CC)c1oc(cc1)C)C)c1ccccc1.N(C(=O)c1ccccc1)[C@H]([C@H]([C@H](NC(=O)CC)c1oc(cc1)C)C)c1ccccc1.C(Cl)Cl
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	10.1501 ± 0.0011 Å
b	14.8556 ± 0.0015 Å
c	17.662 ± 0.002 Å
α	109.248 ± 0.008°
β	97.929 ± 0.009°
γ	91.214 ± 0.008°
Cell volume	2483.9 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1084
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.1815
Weighted residual factors for all reflections included in the refinement	0.1952
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2020807.cif 2020807.hkl
199093	2017-07-25	cif/ hkl/ Adding structures of 2020806, 2020807 via cif-deposit CGI script.	2020807.cif 2020807.hkl