Crystallography Open Database

Information card for entry 2200789

2200788 << 2200789 >> 2200790

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Coordinates	2200789.cif
Structure factors	2200789.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(4R,5R)-2-(N-Methyl-benzylamino)-3-nitro-4-(1',2',3',4',5'-penta-O-acetyl-D- manno-pentitol-1-yl)-5-phenyl-5-phenylcarbamoyl-4,5-dihydrothiophene
Formula	C40 H43 N3 O13 S
Calculated formula	C40 H43 N3 O13 S
SMILES	S1C(N(C)Cc2ccccc2)=C(N(=O)=O)[C@@H]([C@]1(C(=O)Nc1ccccc1)c1ccccc1)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)COC(=O)C
Title of publication	(4<i>R</i>,5<i>R</i>)-2-(<i>N</i>-Methyl-benzylamino)-3-nitro-4-(1',2',3',4',5'-penta-<i>O</i>-acetyl-<small>D</small>-<i>manno</i>-pentitol-1-yl)-5-phenyl-5-phenylcarbamoyl-4,5-dihydrothiophene at 150K
Authors of publication	Diánez, María Jesús; Estrada, María Dolores; López-Castro, Amparo; Pérez-Garrido, Simeón
Journal of publication	Acta Crystallographica Section E
Year of publication	2001
Journal volume	57
Journal issue	12
Pages of publication	o1255 - o1257
a	15.575 ± 0.003 Å
b	10.434 ± 0.008 Å
c	12.217 ± 0.003 Å
α	90°
β	94.65 ± 0.01°
γ	90°
Cell volume	1978.8 ± 1.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections	1.02
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

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