Crystallography Open Database

Information card for entry 2001395

2001394 << 2001395 >> 2001396

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Coordinates	2001395.cif
Original IUCr paper	HTML

Structure parameters

Formula	C28 H33 N5 O12
Calculated formula	C28 N5 O12
SMILES	c1(nc2NC[C@@H](N(c2c(=O)[nH]1)C(=O)OCc1ccccc1)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)COC(=O)C)NC(=O)C
Title of publication	Structure of a 6-tetrahydroxybutyl-substituted 5,6,7,8-tetrahydropteridine
Authors of publication	Beddoes, R. L.; Russell, J. R.; Garner, C. D.; Joule, J. A.
Journal of publication	Acta Crystallographica Section C
Year of publication	1993
Journal volume	49
Journal issue	9
Pages of publication	1649 - 1652
a	11.268 ± 0.002 Å
b	11.996 ± 0.001 Å
c	12.297 ± 0.001 Å
α	90°
β	102.204 ± 0.009°
γ	90°
Cell volume	1624.6 ± 0.3 Å³
Cell temperature	296 ± 1 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 significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.071
Goodness-of-fit parameter for significantly intense reflections	2.48
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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