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Two ethanoanthracenes  3  and  5  have been synthesized, crystalized and computationally investigated. The ethanoanthracene  3  and  5  were crystallized in a monoclinic system;  P 2 1 / c ,  a  = 6.1899 (2) Å,  b =  35.4668 (11) Å,  c  = 11.7945 (3) Å,  β  = 103.071 (1)°,  V  2522.23 (13) Å 3 ,  Z  = 8 and ethanoanthracene  5  was crystallized in a monoclinic system;  P 2 1 / c ,  a  = 11.0125 (3) Å,  b =  32.1735 (7) Å,  c  = 11.1222 (3) Å,  β  = 114.026 (1)°,  V  = 3599.29 (16) Å 3 ,  Z  = 4. The Hirshfeld analysis was employed to identify the intermolecular interactions of ethanoanthracenes  3  and  5  crystals. The molecular packing of ethanoanthracene  3  depends on H…H (57.1-59.1%), H…C (19.2-22.7%) and O…H (15.6–15.8%) contacts in addition to minor contributions from the C…O (1.1–2.5%) and C…C (2.1–4.7%) contacts, while the H…H (59.6–57.1%), H…C (21.2–22.7%) and Cl…H (15.6–17.1%) are the most important contacts in ethanoanthracene  5  molecular packing. The calculated dipole moments values for ethanoanthracene  3  (1.1452 Debye) are lower than ethanoanthracene  5  (8.8291 Debye). In addition, the atomic charge distribution, molecular electrostatic potential map and reactivity descriptors of the ethanoanthracenes  3  and  5  were reported.

molecular crystals and liquid crystals

X-ray and computational investigations of ethanoanthracenes: 9,10-dihydro-9,10-ethanoanthracene-12-carboxylic acid and 9,10-dihydro-9,10-ethanoanthracen-9-yl)-N-methylethanamine