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
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) |