Crystallography Open Database

Information card for entry 2006561

2006560 << 2006561 >> 2006562

Preview

Coordinates	2006561.cif
Original IUCr paper	HTML

Structure parameters

Common name	Tyr-D-Tic-NH2
Chemical name	tyrosyl-D-tetrahydroisoquinoline-3-carboxamide
Formula	C19 H23 N3 O4
Calculated formula	C19 H23 N3 O4
SMILES	N[C@H](C(=O)N1[C@@H](C(=O)N)Cc2c(C1)cccc2)Cc1ccc(O)cc1.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	8.981 ± 0.001 Å
b	10.597 Å
c	9.703 ± 0.001 Å
α	90°
β	98.76 ± 0.01°
γ	90°
Cell volume	912.68 ± 0.14 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0536
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for all reflections	0.1408
Weighted residual factors for significantly intense reflections	0.1339
Goodness-of-fit parameter for all reflections	1.044
Goodness-of-fit parameter for significantly intense reflections	1.049
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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