| Benz[cd]indol-2(1H)-one at 298 and 100 K. | |
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MedLine Citation:
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PMID: 22223280 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
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Weakly diffracting crystals of benz[cd]indol-2(1H)-one (naphtholactam), C(11)H(7)NO, 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 γ-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. |
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Authors:
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Saeed I Khan; Carolyn B Knobler; Emily F Maverick |
Publication Detail:
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Type: Journal Article Date: 2011-12-06 |
Journal Detail:
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Title: Acta crystallographica. Section C, Crystal structure communications Volume: 68 ISSN: 1600-5759 ISO Abbreviation: Acta Crystallogr C Publication Date: 2012 Jan |
Date Detail:
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Created Date: 2012-01-06 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 8305826 Medline TA: Acta Crystallogr C Country: United States |
Other Details:
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Languages: eng Pagination: o1-6 Citation Subset: IM |
Affiliation:
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Department of Chemistry and Biochemistry, University of California Los Angeles, Los Angeles, CA 90095-1569, USA. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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