Crystal Structure, Spectral Studies, and Hirshfeld Surfaces Analysis of 5-Methyl-5H-dibenzo[b,f]azepine and 5-(4-Methylbenzyl)-5H-dibenzo[b,f]azepine

Table 1

Crystal data, data collection, and structure refinement.

Compound	1	2
Empirical formula	C15 H13 N1	C22 H19 N1
Formula weight	207.26	297.38
Temperature (K)	296	100
Wavelength (Å)	1.54178	1.54178
Crystal system	Orthorhombic	Orthorhombic
Space group	Pca2 1	Pbca
Unit cell dimension (Å)	𝑎=11.5681(18)	𝐴=16.5858(5)
	𝑏=11.8958(18)	𝑏=8.4947(2)
	𝑐=8.0342(13)	𝑐=23.1733(7)
Volume Å^3	1105.6(3)	3264.92(16)
𝑍	4	8
Calculated density g/cm^3	1.245	1.210
Absorption coefficient mm^−1	0.554	0.530
𝐹(000)	440	1264
Crystal size mm^3	0.20×0.20×0.21	0.21×0.21×0.22
Theta range for data collection (°)	3.7 to 64.2	6.2 to 64.4
Limiting indices	−13≤ℎ≤12	−18≤ℎ≤19
	−13≤𝑘≤13	−9≤𝑘≤9
	−6≤𝑙≤9	−27≤𝑙≤26
Reflections; collected/unique	9156/1417; 𝑅(int) = 0.130	54177/2696; 𝑅(int) = 0.034
Refinement method	Full-matrix least squares on 𝐹^2	Full-matrix least squares on 𝐹^2
Data/restraints/parameters	1417/1/146	2696/0/209
Goodness-of-fit on 𝐹^2	1.16	1.08
Final 𝑅 indices [𝐼>2𝜎(𝐼)]	𝑅1=0.0786, 𝑤𝑅2=0.2070	𝑅1=0.0385, 𝑤𝑅2=0.0895
Largest diff. peak and hole	−0.32 and 0.28 𝑒Å^−3	−0.17 and 0.20 𝑒Å^−3
CCDC	959827	958853