Crystal structure of 2-cyano-<i>N</i>-(furan-2-ylmethyl)-3-(3-nitrophenyl)propanamide
Subhadramma, Shivanna; Siddaraju, Budanur Papaiah; Chandra, Naveen; Saravanan, Janardhanan; Gayathri, Dasararaju; Acta Crystallographica Section E 71 (2015) o568–o569; doi:10.1107/S2056989015012918

data_2240926
_publ_section_title
;
 Crystal structure of
 2-cyano-<i>N</i>-(furan-2-ylmethyl)-3-(3-nitrophenyl)propanamide
;
_journal_coeditor_code           SU5161
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o568
_journal_page_last               o569
_journal_paper_doi               10.1107/S2056989015012918
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H11 N3 O4'
_chemical_formula_moiety         'C15 H11 N3 O4'
_chemical_formula_sum            'C15 H11 N3 O4'
_chemical_formula_weight         297.27
_chemical_name_systematic
;
2-Cyano-<i>N</i>-(furan-2-ylmethyl)-3-(3-nitrophenyl)propanamide
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.938(2)
_cell_angle_beta                 96.910(2)
_cell_angle_gamma                105.872(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4358(3)
_cell_length_b                   9.4165(5)
_cell_length_c                   10.3934(5)
_cell_measurement_reflns_used    6452
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.8
_cell_volume                     693.98(6)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_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
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12708
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.976
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.160
_refine_ls_extinction_coef       0.030(5)
_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   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0590P)^2^+0.2005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                2055
_reflns_number_total             2442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5161sup1.cif
_cod_data_source_block           I
_cod_database_code               2240926
_cod_database_fobs_code          2240926
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              69091
_shelx_res_checksum              77378