The X-ray structure of a new oxazin derivative

A new derivative of oxazin compound (1) formed between benzyl and 1-amino-2-propanol. The most stable structure is produced by formation of a bond betweenprotonated C=O group in the structure of benzyl and hydroxyl group in the structure of amine. All the measurements were performed using graphite-monochromatized MoK(α) radiation at 95K: C(17)H(17)NO(2), Mr 267.32, orthorhombic, space group P n a 2(1), a = 11.5013(12) Å, b = 13.526(2) Å, c = 8.8258(9) Å, V = 1373.0(3) Å3, Z = 4, d(calc) =1.293g cm(-3), μ = 0.085mm(-1). A total of 2297 reflections were collected (θ(max) = 27.5°),from which 1680 were unique (R(int) = 0.0181), with 1605 having I > 2σ (I). The structure was solved by direct methods (SHELXS-97)(8) and refined by full-matrixleast-squares techniques against F(2) (SHELXL-97)(9). The non-hydrogen atoms were refined with anisotropic displacement parameters without any constraints. The H atomH6 of the tertiary C-H group was refined with all X-C-H angles equal at a C-H distance of 1.00Å. The H atoms of the CH2 group C5 were refined with common isotropic displacement parameters for the H atoms and idealized geometry withapproximately tetrahedral angles and C-H distances of 0.99Å. The H atoms of the methyl group C61 were refined with common isotropic displacement parameters forthe H atoms and idealized geometry with tetrahedral angles, enabling rotation around the X-C bond, and C-H distances of 0.98Å. The H atoms of the phenyl rings were putat the external bisector of the C-C-C angle at a C-H distance of 0.95Å and common isotropic displacement parameters were refined for the H atoms of the same phenylgroup. The H atom H2 of the OH group was refined with a tetrahedral C-O-H angle,enabling rotation around the C-O bond, an O-H distance of 0.84Å, and with an individual isotropic displacement parameter. Due to the absence of heavier elements the absolute structure of the chiral molecules could not be determined reliably. For 189 parameters final R indices of R1 = 0.0327 and wR(2) = 0.0782 (GOF = 1.085) were obtained.