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Table 2 Atomic coordinates (× 104) and equivalent isotropic displacement parameters (Å2 × 103) for C14 H13 Br N2 O2. Ueq is defined as 1/3 of the trace of the orthogonalized Uij tensor

From: Synthesis, crystal structure, DFT studies and biological activity of (Z)-3-(3-bromophenyl)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-hydroxyprop-2-en-1-one

  Molecule 1 Molecule 2
x y z Ueq x y z Ueq
Br 56(1) 6869(1) 227(1) 66(1) 1104(1) 12,097(1) − 3397(1) 77(1)
O1 − 4056(2) 6644(2) − 3183(2) 56(1) 4307(2) 11,637(2) 182(2) 55(1)
O2 − 6166(2) 6129(2) − 4913(2) 55(1) 5549(2) 11,122(2) 1789(2) 57(1)
N1 − 10,238(2) 3242(2) − 5973(2) 38(1) 3715(3) 8399(2) 3102(2) 44(1)
N2 − 8973(2) 3673(3) − 5150(2) 40(1) 3306(3) 8867(3) 2305(2) 44(1)
C1 − 4761(3) 5719(3) − 3007(3) 40(1) 3195(3) 10,766(3) 28(3) 42(1)
C2 − 6118(3) 5006(3) − 3717(3) 42(1) 3209(4) 10,106(3) 720(3) 44(1)
C3 − 6786(3) 5265(3) − 4677(3) 42(1) 4436(3) 10,317(3) 1601(3) 42(1)
C4 − 8234(3) 4514(3) − 5421(3) 37(1) 4448(3) 9595(3) 2341(3) 40(1)
C5 − 9038(3) 4600(3) − 6420(3) 43(1) 5559(3) 9567(3) 3141(3) 46(1)
C6 − 10,317(3) 3787(3) − 6759(3) 39(1) 5077(3) 8798(3) 3630(3) 39(1)
C7 − 11,613(3) 3477(4) − 7736(3) 53(1) 5792(4) 8413(3) 4543(3) 55(1)
C8 − 11,320(3) 2284(3) − 5949(3) 50(1) 2700(3) 7551(4) 3293(3) 62(1)
C9 − 3978(3) 5493(3) − 2014(3) 41(1) 1964(3) 10,554(3) − 957(3) 42(1)
C10 − 4596(3) 4618(3) − 1630(3) 53(1) 700(3) 9632(3) − 1272(3) 51(1)
C11 − 3823(4) 4409(4) − 715(3) 61(1) − 430(4) 9417(4) − 2231(4) 61(1)
C12 − 2436(4) 5076(4) − 175(3) 59(1) − 292(4) 10,156(4) − 2853(3) 65(1)
C13 − 1844(3) 5938(3) − 548(3) 47(1) 950(4) 11,076(3) − 2530(3) 51(1)
C14 − 2599(3) 6146(3) − 1451(3) 43(1) 2073(3) 11,293(3) − 1593(3) 46(1)