Literature DB >> 21579578

Erratum: 6-Methyl-N-(2-methyl-phen-yl)-3-phenyl-1,6-dihydro-1,2,4,5-tetra-zine-1-carbox-amide. Corrigendum.

Feng Xu1, Weixiao Hu.   

Abstract

The formula of the title compound in the paper by Xu & Hu [Acta Cryst. (2008), E64, o1432] is corrected.[This corrects the article DOI: 10.1107/S1600536808020199.].

Entities:  

Year:  2010        PMID: 21579578      PMCID: PMC2979741          DOI: 10.1107/S160053680903013X

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN: 1600-5368


In the paper by Xu & Hu [], the chemical formula is corrected and the structure has been rerefined to include a missing H atom. The Crystal data, Data collection and Refinement sections are updated together with the hydrogen-bond data.

Experimental

Crystal data

C17H17N5O M = 307.36 Monoclinic, a = 13.941 (6) Å b = 5.675 (2) Å c = 20.614 (8) Å β = 102.055 (6)° V = 1594.8 (11) Å3 Z = 4 Mo Kα radiation μ = 0.08 mm−1 T = 293 (2) K 0.12 × 0.10 × 0.06 mm

Data collection

Bruker SMART APEX CCD area-detector diffractometer Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.990, T max = 0.995 7095 measured reflections 3280 independent reflections 1899 reflections with I > 2σ(I) R int = 0.087

Refinement

R[F 2 > 2σ(F 2)] = 0.064 wR(F 2) = 0.170 S = 0.91 3280 reflections 215 parameters 1 restraint H atoms treated by a mixture of independent and constrained refinement Δρmax = 0.54 e Å−3 Δρmin = −0.31 e Å−3 Crystal structure: contains datablocks global, I. DOI: 10.1107/S160053680903013X/lx9060sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S160053680903013X/lx9060Isup2.hkl
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯ADAD—H⋯A
C6—H6⋯Oi0.932.563.385 (3)148

Symmetry code: (i) .

  1 in total

1.  6-Methyl-N-(2-methyl-phen-yl)-3-phenyl-1,6-dihydro-1,2,4,5-tetra-zine-1-carbox-amide.

Authors:  Feng Xu; Weixiao Hu
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2008-07-09
  1 in total
  1 in total

1.  Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations.

Authors:  Jacco van de Streek; Marcus A Neumann
Journal:  Acta Crystallogr B       Date:  2010-09-11
  1 in total

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