Crystal structure of C-As lyase with mutations Y100H and V102F (monoclinic form)
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Monoclinic crystal system
Lyase
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C 12 H 16 MnO 16 S 2 ,monoclinic, C2/m (no.12), a =6.991(2)Å, b =17.518(6)Å, c =9.440(3) Å, b =108.750(4)°,V =1094.7 Å 3 , Z =2,R gt (F) =0.0469, wR ref (F 2 ) =0.1431, T =296 K. Source of materialAm ixture of Mn(CH 3 COO) 2 ×4H 2 O( 0.25 mmol, 0.006 g) and thiophene-3,4-dicarboxylic acid (0.50 mmol, 0.086 g) were dissolved in 10 mL H 2 O.The solution was heated in a23mLTeflon lined autoclave under autogenous pressure at 403K for three days.After cooling to room temperature, pink block-shaped crystals that formed were collected.Thepink crystals suitable for X-ray diffraction analysis were collected. Experimental detailsOn thet hiophene ring,t he hydrogen atoms were assigned with U iso (H) =1.2 U eq (C), and included in the final refinement by using geometrical restraints, with d(C-H) =0.93 Å. Adata completeness of only 97.2 %was achieved.
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Hemihydrate
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The title compound, C_14H_12N_2O_ 2, has been synthesized by the reaction of 2-hydroxybenzaldehyde with hydrazin e in ethanol and its crystal structure was characterized by X-ray diffraction. The crystal is of monoclinic, space group P2_1/n with a = 8.5303(16) ,b = 6.3117(12),c = 11.828(2), (β= 107.943(3)° V= 605.8(2) ~3,Z=2, (μ= 0.090 mm~-1, D_C= 1.317 g/cm~3, F(000)= 252, Mr=240.26 X-ray analysis reveals that the molecules is planar,meamwhil t he C—H…o hydrogen bonds is dlso observed.
Monoclinic crystal system
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Abstract C 8 H 14 O 5 S, monoclinic, P 2 1 (no. 4), a = 6.3783(4) Å, b = 8.2630(5) Å, c = 10.5891(7) Å, β = 90.877(2)°, V = 558.02(6) Å 3 , Z = 2, R gt ( F ) = 0.0254, wR ref ( F 2 ) = 0.0715, T = 200 K.
Monoclinic crystal system
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C15H15NO5, triclinic, PI (no.2), a = 7.366(1) A, b = 8.884(2) A, c = 11.242(2)A,a = 68.640(4)°,P = 81.328(4)°,y = 85.050(4)°,V= 676.9A 3 , Z= 2, RgrfF) = 0.064, wRretfF 2 ) = 0.151, T= 120 K. Source of materialDimethyl 1-acetyl-l,2-dihydro-2,3-quinolinedicarboxylate, was synthesized in accordance with the published procedure [1].Single crystals were prepared in n-hexane at 322 K during five weeks using the branch tube method.The colorless crystals were filtered off, washed with cold n-hexane (5 ml) and dried in vacuum over P4O10 (m.p. 411 K).Elemental analyses were consistent with the composition C15H15NO5 (found: C, 62.21 %; H, 5.19 %; N.4.91 %; calc.: C, 62.28 %; H, 5.23 %; N, 4.84 %).Melting points were measured on an Electrothermal 9100 apparatus and are uncorrected.Elemental analyses were performed using a Heraeus CHN-O-Rapid analyzer.
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Abstract C 10 H 8 N 2 O 2 S, monoclinic, C 2/ c (no. 15), a = 7.29640(10) Å, b = 13.1899(2) Å, c = 10.6087(2) Å, β = 94.763(1)°, V = 1017.44(3) Å 3 , Z = 4, R gt (F) = 0.0344, wR ref (F 2 ) = 0.1025, T = 296 K.
Monoclinic crystal system
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