Crystallography Open Database

Information card for entry 2006623

2006622 << 2006623 >> 2006624

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Coordinates	2006623.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	quininium (S)-mandelate
Formula	C28 H32 N2 O5
Calculated formula	C28 H32 N2 O5
SMILES	C(=O)([C@H](c1ccccc1)O)[O-].c1(ccnc2c1cc(OC)cc2)[C@@H](O)[C@@H]1C[C@@H]2CC[NH+]1C[C@@H]2C=C
Title of publication	Quininium (<i>S</i>)-Mandelate
Authors of publication	Gjerløv, Anne B.; Larsen, Sine
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	10
Pages of publication	1505 - 1508
a	6.5362 ± 0.0006 Å
b	12.4737 ± 0.0012 Å
c	32.056 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2613.5 ± 0.4 Å³
Cell temperature	122 ± 1 K
Ambient diffraction temperature	122 ± 1 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	0.0291
Residual factor for significantly intense reflections	0.027
Weighted residual factors for all reflections	0.0708
Weighted residual factors for significantly intense reflections	0.07
Goodness-of-fit parameter for all reflections	1.059
Goodness-of-fit parameter for significantly intense reflections	1.074
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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