Spectral Analysis and Crystal Structures of 4-(4-Methylphenyl)-6-Phenyl-2,3,3a, 4-Tetrahydro-1H-Pyrido[3,2,1-jk]Carbazole and 4-(4-Methoxyphenyl)-6-Phenyl-2,3,3a, 4-Tetrahydro-1H-Pyrido[3,2,1-jk]Carbazole

Table 2

The crystal data, experimental conditions, and structure refinement parameters for the compound (IIb).

Empirical formula	C28H25NO
Formula weight	391.49
Temperature	293(2) K
Wavelength	0.71069 Å
Crystal system, Space group	Monoclinic, P21/a
Unit cell dimensions	𝑎=11.376(5) Å
	𝑏=14.139(5) Å, 𝛽=97.413(5)^∘
	𝑐=13.237(5) Å
Volume	2111.3(14) Å^3
𝑍, Calculated density	4, 1.232 Mg/m^3
Absorption coefficient	0.074 mm^−1
𝐹(000)	832
Crystal size	0.23×0.19×0.13 mm^3
Theta range for data collection	2 to 25°
Index ranges	0≤ℎ≤13, −1≤𝑘≤16, −15≤𝑙≤15
Reflections collected	4245
Independent reflections	3685 (𝑅int=0.0189)
Completeness to 𝜃=24.96^∘	99.6%
Absorption correction	Psi-scan
Refinement method	Full-matrix least-squares on 𝐹^2
Data/restraints/parameters	3685/0/272
Goodness-of-fit on 𝐹^2	1.078
Final 𝑅 indices [𝐼>2𝜎(𝐼)]	𝑅1=0.0379, 𝑤𝑅2=0.0970
𝑅 indices (all data)	𝑅1=0.0755, 𝑤𝑅2=0.1214
Extinction coefficient	0.008(1)
Largest diff. peak and hole	0.208 and −0.180 e·Å^−3