Crystal structure and Hirshfeld surface analysis of diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]malonate
Chandrashekharappa, Sandeep; Bairagi, Keshab M.; Mohan, Mahendra K.; Venugopala, Katharigatta N.; Nayak, Susanta K.; Acta Crystallographica Section E 74 (2018) 1388–1391; doi:10.1107/S2056989018012094

data_2021225
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of diethyl
 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]malonate
;
_journal_coeditor_code           YK2116
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1388
_journal_page_last               1391
_journal_paper_doi               10.1107/S2056989018012094
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C18 H23 F O5'
_chemical_formula_moiety         'C18 H23 F O5'
_chemical_formula_sum            'C18 H23 F O5'
_chemical_formula_weight         338.36
_chemical_name_common
;
Diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]malonate
;
_chemical_name_systematic
;
Diethyl 2-[4-(4-fluorophenyl)-2-methyl-4-oxobutan-2-yl]propanedioate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.673(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3066(6)
_cell_length_b                   11.5182(9)
_cell_length_c                   20.2701(17)
_cell_measurement_reflns_used    2274
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      52.60
_cell_measurement_theta_min      5.36
_cell_volume                     1702.4(2)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), PLATON (Spek, 2009) and PARST (Nardelli,
1995)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa DUO APEXII'
_diffrn_measurement_method       '0.5\% \f scans and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15690
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.819
_diffrn_reflns_theta_min         2.014
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      1.32
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.208
_refine_ls_extinction_coef       0.0022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0423P)^2^+0.1543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                2835
_reflns_number_total             4045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yk2116sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2021225.cif.'
_cod_database_code               2021225
_cod_database_fobs_code          2021225
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              74368
_shelx_res_checksum              87184