Crystal structure and molecular Hirshfeld surface analysis of acenaphthene derivatives obeying the chlorine–methyl exchange rule
Sribala, R.; Indhumathi, S.; Krishnakumar, R.V.; Srinivasan, N.; Acta Crystallographica Section E 75 (2019) 1456–1462; doi:10.1107/S2056989019012428

data_2243092
_publ_section_title
;
 Crystal structure and molecular Hirshfeld surface analysis of
 acenaphthene derivatives obeying the chlorine--methyl exchange rule
;
_journal_coeditor_code           JJ2215
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1456
_journal_page_last               1462
_journal_paper_doi               10.1107/S2056989019012428
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C34 H28 Cl2 N2 O2'
_chemical_formula_moiety         'C34 H28 Cl2 N2 O2'
_chemical_formula_sum            'C34 H28 Cl2 N2 O2'
_chemical_formula_weight         567.48
_chemical_name_systematic
5''-(2-Chlorobenzylidene)-4'-(2-chlorophenyl)-1'-methyldispiro[acenaphthene-1,2'-pyrrolidine-3',3''-piperidine]-2,4''-dione
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.036(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6710(4)
_cell_length_b                   15.6756(7)
_cell_length_c                   20.2284(9)
_cell_measurement_reflns_used    7274
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      57.214
_cell_measurement_theta_min      4.783
_cell_volume                     2745.6(2)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.061
_diffrn_reflns_theta_min         2.352
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  1.000
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;
(<i>SADABS</i>; Bruker, 2001)
;
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_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0435
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+1.2817P] where P=(Fo^2^+2Fc^2^)/3'
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