Crystallography Open Database

Information card for entry 2006560

2006559 << 2006560 >> 2006561

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Coordinates	2006560.cif
Original IUCr paper	HTML

Structure parameters

Common name	Tyr-D-Tic
Chemical name	tyrosyl-D-tetrahydroisoquinoline-3-carboxylic acid
Formula	C19 H23 N2 O5.5
Calculated formula	C19 H23 N2 O5.5
SMILES	[NH3+][C@H](C(=O)N1[C@@H](C(=O)[O-])Cc2c(C1)cccc2)Cc1ccc(cc1)O.O.O
Title of publication	Tyrosinium-<small>D</small>-tetrahydroisoquinoline-3-carboxylate 1.5-Hydrate and Tyrosyl-<small>D</small>-tetrahydroisoquinoline-3-carboxamide Hydrate
Authors of publication	Deschamps, Jeffrey R.; Flippen-Anderson, Judith L.; Christi Moore; Robert Cudney; George, Clifford
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	10
Pages of publication	1478 - 1482
a	9.127 ± 0.001 Å
b	10.522 ± 0.001 Å
c	37.195 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3572 ± 0.6 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0529
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for all reflections	0.1267
Weighted residual factors for significantly intense reflections	0.1207
Goodness-of-fit parameter for all reflections	1.063
Goodness-of-fit parameter for significantly intense reflections	1.083
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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