Crystallography Open Database

Information card for entry 7105143

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Structure parameters

Formula	C38 H41 N O4
Calculated formula	C38 H40 N O4
SMILES	[O-]c1c(c2c3ccccc3cc(c2C[N+](C)(C)C)c2ccccc2)c2c(cc1c1ccccc1)cccc2.O.OC.OC
Title of publication	Flexible synthesis, structural determination, and synthetic application of a new C1-symmetric chiral ammonium betaine.
Authors of publication	Uraguchi, Daisuke; Koshimoto, Kyohei; Ooi, Takashi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2009
Journal volume	46
Journal issue	2
Pages of publication	300 - 302
a	11.552 ± 0.005 Å
b	9.827 ± 0.005 Å
c	14.569 ± 0.007 Å
α	90°
β	109.875 ± 0.011°
γ	90°
Cell volume	1555.4 ± 1.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
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	0.0593
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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