International Scholarly Research Notices / 2011 / Article / Tab 1 / Research Article
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 1 The crystal data, experimental conditions and structure refinement parameters for the compound (IIa) .
Empirical formula C28 H25 N Formula weight 375.49 Temperature 293(2)โK Wavelength 0.71073โร
Crystal system, space group Triclinic, P-1 Unit cell dimensions
๐
=
8
.
9
3
6
(2) ร
,
๐ผ
=
1
0
2
.
6
9
(
5
)
โ
๐
=
1
0
.
4
9
0
(1) ร
,
๐ฝ
=
1
0
3
.
2
7
(
3
)
โ
๐
=
1
1
.
8
0
1
(1) ร
,
๐พ
=
9
3
.
8
0
(
1
)
โ
Volume 1042.4(4) ร
3
๐
, Calculated density2, 1.196 Mg/m3 Absorption coefficient 0.069 mmโ1
๐น
(000)400 Crystal size
0
.
2
9
ร
0
.
2
3
ร
0
.
2
1
mm3 Theta range for data collection 2 to 25ยฐ Limiting indices
โ
1
โค
โ
โค
1
0
,
โ
1
2
โค
๐
โค
1
2
,
โ
1
4
โค
๐
โค
1
3
Reflections collected/unique 4444/3669 (
๐
i
n
t
=
0
.
0
1
3
4
) Completeness to
๐
= 24.97 100.0% Absorption correction Psi-scan Refinement method Full-matrix least-squares on
๐น
2
Data/restraints/parameters 3669/0/264 Goodness-of-fit on
๐น
2
1.337 Final
๐
indices (
๐ผ
>
2
๐
(
๐ผ
)
)
๐
1
=
0
.
0
4
1
9
,
๐ค
๐
2
=
0
.
1
6
5
5
๐
indices (all data)
๐
1
=
0
.
0
5
6
8
,
๐ค
๐
2
=
0
.
1
7
3
7
Extinction coefficient 0.027(4) Largest diff. peak and hole 0.221 and โ0.158โeยทร
โ3
