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Volumn 7, Issue 3, 2007, Pages 492-495

Dyeing polymorphs: The MALDI host 2,5-dihydroxybenzoic acid

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EID: 33947528029     PISSN: 15287483     EISSN: None     Source Type: Journal    
DOI: 10.1021/cg060887w     Document Type: Article
Times cited : (30)

References (43)
  • 2
    • 33846625040 scopus 로고    scopus 로고
    • Hilfiker, R, Ed, Wiley-VCH: Weinheim, Germany
    • (b) Hilfiker, R., Ed. Polymorphism; Wiley-VCH: Weinheim, Germany, 2006.
    • (2006) Polymorphism
  • 20
    • 33947537019 scopus 로고    scopus 로고
    • Haisa, M, Kashino, S, Hanada, S. I, Tanaka, K, Okazaki, S, Shibagaki, M. Acta Crystallogr, Sect. B 1982, 38, 1480-1485; The crystal structure of Form I was previously reported in the non-standard setting Pa with two independent molecules in the unit cell. We report a P21/c solution that is statistically preferred to the over-parameterized model. This structure contains a disordered H atom at the 5′ hydroxyl position with half site occupancy (the O atom it is closest to alternates, Form II (P21/a) was also refit in the standard setting, P21/c
    • 1/c.
  • 33
    • 33947491638 scopus 로고    scopus 로고
    • Crystals of 1:1 and 2:1 2,6-DHB:MR were grown by thermal reduction of ethanol solutions containing 1.54 g of 2,6-DHB and 0.0269 g of MR, and 1.54 g of 2,6-DHB and 0.269 g of MR, respectively. Crystal data for 1:1 2,6-DHB:MR, C22H21N3O6: M, 423.42, monoclinic, a, 13.9970(3) Å, b, 11.4720(3) Å, c, 13.8990(4) Å, β, 118.3631(12)°, V, 1963.89(9) Å3, spacgroup P21/c, T, 130(2) K, Z, 4, ρcalcd, 1.432 mg m-3, μ (Mo-Kα, 0.106 mm-1, 7287 reflns measured, 4424 unique reflns, R1 obs, 0.0448, wR2obs, 0.1190. Crystal data for 2:1 2,6-DHB:MR, C29H27N3O10: M, 577.54, monoclinic, a, 16.9900(8) Å, b, 11.5710(9) Å, c, 13.9390(14) Å, β, 93.993(5)°, V= 2733.6
    • obs = 0.1138.
  • 39
    • 0037165441 scopus 로고    scopus 로고
    • Certainly, conformational distortions will affect the MR electronic-transition energies as in the famous case of ROY (Yu, L. J. Phys. Chem. A 2002, 106, 544-550). We have no direct evidence of the MR conformations in our mixed crystals. But, of the six MR and MR cocrystal structures reported in this paper and in ref 12, the angles between aromatic planes varied between 2 and 13°, with an average value of just 6°. On the other hand, an unpublished cocrystal structure of trimesic acid and MR (CSD deposition no. 632878) was consider-ably nonplanar, with an angle between aromatic planes of 37°.
    • Certainly, conformational distortions will affect the MR electronic-transition energies as in the famous case of ROY (Yu, L. J. Phys. Chem. A 2002, 106, 544-550). We have no direct evidence of the MR conformations in our mixed crystals. But, of the six MR and MR cocrystal structures reported in this paper and in ref 12, the angles between aromatic planes varied between 2 and 13°, with an average value of just 6°. On the other hand, an unpublished cocrystal structure of trimesic acid and MR (CSD deposition no. 632878) was consider-ably nonplanar, with an angle between aromatic planes of 37°.
  • 42
    • 34250774894 scopus 로고    scopus 로고
    • 4.0 ed, Inc, San Diego
    • Accelrys, 4.0 ed.; Accelrys, Inc.: San Diego, 2005.
    • (2005) Accelrys


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.