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_2243093
_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          'C36 H34 N2 O2'
_chemical_formula_moiety         'C36 H34 N2 O2'
_chemical_formula_sum            'C36 H34 N2 O2'
_chemical_formula_weight         526.65
_chemical_name_systematic
1'-Methyl-5''-(2-methylbenzylidene)-4'-(2-methylphenyl)dispiro[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'
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_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
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_cell_formula_units_Z            4
_cell_length_a                   8.7507(5)
_cell_length_b                   15.9089(8)
_cell_length_c                   20.2879(10)
_cell_measurement_reflns_used    5358
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.024
_cell_measurement_theta_min      4.661
_cell_volume                     2820.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
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;
SAINT (Bruker, 2012)
;
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;
PLATON (Spek, 2009)
;
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publCIF (Westrip, 2010)
;
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SHELXL2018 (Sheldrick, 2015)
;
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;
SHELXS2013 (Sheldrick, 2008)
;
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_diffrn_measured_fraction_theta_max 0.995
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.689
_diffrn_reflns_theta_min         2.330
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  1.000
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;
(<i>SADABS</i>; Bruker, 2001)
;
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_refine_diff_density_max         0.171
_refine_diff_density_min         -0.152
_refine_ls_extinction_coef       0.0040(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.5169P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.986
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