Crystal structures of four δ-keto esters and a Cambridge Structural Database analysis of cyano–halogen interactions
Kamal, Kulsoom; Maurya, Hardesh K.; Gupta, Atul; Vasudev, Prema G.; Acta Crystallographica Section C 71 (2015) 921–928; doi:10.1107/S2053229615017106

data_2020130
_publ_section_title
;
 Crystal structures of four \d-keto esters and a Cambridge Structural
 Database analysis of cyano--halogen interactions
;
_journal_coeditor_code           FN3205
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              921
_journal_page_last               928
_journal_paper_doi               10.1107/S2053229615017106
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C19 H22 N2 O3'
_chemical_formula_moiety         'C19 H22 N2 O3'
_chemical_formula_sum            'C19 H22 N2 O3'
_chemical_formula_weight         326.38
_chemical_name_systematic
;
Ethyl 2-cyano-5-oxo-5-phenyl-3-(piperidin-1-yl)pent-2-enoate
;
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.194(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4152(10)
_cell_length_b                   8.9071(6)
_cell_length_c                   16.5072(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1743.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
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_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.435
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3550
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_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0716P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                2211
_reflns_number_total             3550
_reflns_threshold_expression     I>2\s(I)
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_shelx_hkl_checksum              76149
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