华中师范大学学报（自然科学版）
華中師範大學學報（自然科學版）
화중사범대학학보（자연과학판）
JOURNAL OF CENTRAL CHINA NORMAL UNIVERSITY(NATURAL SCIENCES)
2006年
3期
403-406
,共4页
3-羧酸香豆素%合成%晶体结构
3-羧痠香豆素%閤成%晶體結構
3-최산향두소%합성%정체결구
crystal structure%3-carboxy coumarin%synthesis
应用Meldrum酸和2-甲氧基苯甲醛制备了3-羧酸香豆素(C10H6O4, Mr=190.15),并用元素分析﹑IR和1H NMR手段进行了表征. 化合物的晶体X-射线衍射分析表明,晶体为单斜晶系,空间群为P21/n, a=11.344(3), b=5.517(1), c=13.820(4)(A), β=106.31(1)°, V=830.1(4)(A)3, Z=4, Dc=1.521 g/cm3, F(000)=392 和μ(MoKα)=0.763 mm-1(λ=0.71073(A)). I＞2σ(I)的衍射数为1 466,最后结构精修因子为R1=0.037 8和wR2=0.1036. 晶体结构分析表明,在分子中存在有一个共平面和一个分子内H键.
應用Meldrum痠和2-甲氧基苯甲醛製備瞭3-羧痠香豆素(C10H6O4, Mr=190.15),併用元素分析﹑IR和1H NMR手段進行瞭錶徵. 化閤物的晶體X-射線衍射分析錶明,晶體為單斜晶繫,空間群為P21/n, a=11.344(3), b=5.517(1), c=13.820(4)(A), β=106.31(1)°, V=830.1(4)(A)3, Z=4, Dc=1.521 g/cm3, F(000)=392 和μ(MoKα)=0.763 mm-1(λ=0.71073(A)). I＞2σ(I)的衍射數為1 466,最後結構精脩因子為R1=0.037 8和wR2=0.1036. 晶體結構分析錶明,在分子中存在有一箇共平麵和一箇分子內H鍵.
응용Meldrum산화2-갑양기분갑철제비료3-최산향두소(C10H6O4, Mr=190.15),병용원소분석﹑IR화1H NMR수단진행료표정. 화합물적정체X-사선연사분석표명,정체위단사정계,공간군위P21/n, a=11.344(3), b=5.517(1), c=13.820(4)(A), β=106.31(1)°, V=830.1(4)(A)3, Z=4, Dc=1.521 g/cm3, F(000)=392 화μ(MoKα)=0.763 mm-1(λ=0.71073(A)). I＞2σ(I)적연사수위1 466,최후결구정수인자위R1=0.037 8화wR2=0.1036. 정체결구분석표명,재분자중존재유일개공평면화일개분자내H건.
The title compound 3-carboxy coumarin (C10H6O4, Mr=190.15) has been prepared and characterized by elemental analysis, IR and 1H NMR. The crystal structure was determined by single crystal X-ray diffraction. The crystal is of monoclinic, space group P21/n with a=11.344(3), b=5.517(1), c=13.820(4)(A), β =106.31(1)°, V=830.1(4)(A)3, Z=4, Dc=1.521 g/cm3, F(000)=392 and μ(MoKα)=0.763 mm-1 (λ=0.71073(A)). The structure was refined to R1=0.0378 and wR2=0.1036 for 1 466 observed reflections with I＞2σ(I). The results of crystal structure determination show that there are a co-planar molecular configuration and a single intramolecular H bond.
