Acta Crystallographica Section C

Crystal Structure Communications

Volume 68, Part 1 (January 2012)

organic compounds

qs3004 scheme

Acta Cryst. (2012). C68, o1-o6    [ doi:10.1107/S0108270111050281 ]

Benz[cd]indol-2(1H)-one at 298 and 100 K

S. I. Khan, C. B. Knobler and E. F. Maverick

Abstract: Weakly diffracting crystals of benz[cd]indol-2(1H)-one (naphtho­lactam), C11H7NO, were unsuitable for data collection by early photographic methods. However, a diffrac­tom­eter data set collected at room temperature in 1989 was solved and refined. The peak scans were broad, and the results indicated disorder or a satellite crystal. Recent data collection (on another crystal from the same sample) with an area detector at 100 K revealed the same disorder, and made it possible to refine two different, more complete, disorder models. Both models assume an occasional 180° rotation of the nearly planar centrosymmetric cis-lactam dimer. The refinements differ, especially in the anisotropic displacement parameters for the -C(=O)-NH- portion of the mol­ecule. Both models at 100 K give a C-N (`amide') bond distance of 1.38 Å, about 0.04 Å longer than the average distance in saturated [gamma]-lactams in the Cambridge Structural Database. Cohesive packing inter­actions between mol­ecules include opposing-dipole dimers; the packing may explain the 10:1 ratio favoring the major-occupancy mol­ecule.

Formula: C11H7NO at 298 and 100 K

hkldisplay filedownload file

Structure factor file (CIF format) (72.1 kbytes)
[ doi:10.1107/S0108270111050281/qs3004Ia298Ksup2.hkl ]
Contains datablock Ia298K

hkldisplay filedownload file

Structure factor file (CIF format) (96.9 kbytes)
[ doi:10.1107/S0108270111050281/qs3004Ib100Ksup3.hkl ]
Contains datablock Ib100K

hkldisplay filedownload file

Structure factor file (CIF format) (96.9 kbytes)
[ doi:10.1107/S0108270111050281/qs3004Ic100Ksup4.hkl ]
Contains datablock Ic100K


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