Crystallography Open Database

Information card for entry 1529867

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Structure parameters

Formula	C66 H60 Cl9 N6 O6 P3
Calculated formula	C66 H60 Cl9 N6 O6 P3
SMILES	ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.P(=O)(Nc1cc2N(CC)C(=O)c3cc(N(C(=O)c4cc(N(C(=O)c(c2)c1)CC)cc(NP(=O)(c1ccccc1)c1ccccc1)c4)CC)cc(NP(=O)(c1ccccc1)c1ccccc1)c3)(c1ccccc1)c1ccccc1
Title of publication	Control of a Chiral Property of a Calix[3]aramide: The Racemization Suppressed by Intramolecular Cyclic Hydrogen Bonds and DMSO-H2O System-Induced Spontaneous Resolution.
Authors of publication	Katagiri, Kosuke; Komagawa, Shinsuke; Uchiyama, Masanobu; Yamaguchi, Kentaro; Azumaya, Isao
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	3650 - 3653
a	17.622 ± 0.005 Å
b	17.622 ± 0.005 Å
c	37.634 ± 0.011 Å
α	90°
β	90°
γ	120°
Cell volume	10121 ± 5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.088
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1465
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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