Three closely related 1-(naphthalen-2-yl)prop-2-en-1-ones: pseudosymmetry, disorder and supramoleular assembly mediated by C—H···π and C—Br···π interactions
Girisha, Marisiddaiah; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Glidewell, Christopher; Acta Crystallographica Section C 73 (2017) 115–120; doi:10.1107/S205322961700105X

data_2020725
_publ_section_title
;
 Three closely related 1-(naphthalen-2-yl)prop-2-en-1-ones:
 pseudosymmetry, disorder and supramoleular assembly mediated by
 C---H&#x00B7;&#x00B7;&#x00B7;\p and C---Br&#x00B7;&#x00B7;&#x00B7;\p
 interactions
;
_journal_coeditor_code           SK3650
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              115
_journal_page_last               120
_journal_paper_doi               10.1107/S205322961700105X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C17 H12 O S'
_chemical_formula_moiety         'C17 H12 O S'
_chemical_formula_sum            'C17 H12 O S'
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_chemical_name_systematic
;
1-(Naphthalen-2-yl)-3-(thiophen-2-yl)prop-2-en-1-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
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_cell_angle_gamma                85.763(3)
_cell_formula_units_Z            2
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_cell_length_b                   7.4489(4)
_cell_length_c                   15.2068(9)
_cell_measurement_reflns_used    4247
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.635
_cell_measurement_theta_min      1.366
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_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
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_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         26.550
_diffrn_reflns_theta_min         2.732
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
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_refine_diff_density_min         -0.408
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         2694
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+0.8674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                2164
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3650sup1.cif
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_cod_database_code               2020725
_cod_database_fobs_code          2020725
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.965
_shelx_hkl_checksum              28339
_shelx_res_checksum              50622
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