Crystal structure and Hirshfeld surface analyses, inter-molecular inter-action energies and energy frameworks of methyl 6-amino-5-cyano-2-(2-meth-oxy-2-oxoeth-yl)-4-(4-nitro-phen-yl)-4<i>H</i>-pyran-3-carboxyl-ate.
Naghiyev, Farid N.; Hökelek, Tuncer; Khrustalev, Victor N.; Mamedov, Huseyn M.; Belay, Alebel N.; Ashurov, Jamshid; Mamedov, Ibrahim G.; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 296–302; doi:10.1107/S2056989025001276

data_2023423
_publ_section_title
;
 Crystal structure and Hirshfeld surface analyses, inter-molecular
 inter-action energies and energy frameworks of methyl
 6-amino-5-cyano-2-(2-meth-oxy-2-oxoeth-yl)-4-(4-nitro-phen-yl)-4<i>H</i>-pyran-3-carboxyl-ate.
;
_journal_coeditor_code           DX2064
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              296
_journal_page_last               302
_journal_paper_doi               10.1107/S2056989025001276
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C17 H15 N3 O7'
_chemical_formula_moiety         'C17 H15 N3 O7'
_chemical_formula_sum            'C17 H15 N3 O7'
_chemical_formula_weight         373.32
_chemical_name_systematic
'Methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)-4<i>H</i>-pyran-3-carboxylate'
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.6759(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.27958(5)
_cell_length_b                   11.18770(6)
_cell_length_c                   15.09983(8)
_cell_measurement_reflns_used    36303
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.653
_cell_measurement_theta_min      3.959
_cell_volume                     1671.964(16)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy-i CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43458
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.800
_diffrn_reflns_theta_min         4.467
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0426P)^2^+0.66P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                3505
_reflns_number_total             3550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2064.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023423.cif.'
_cod_original_cell_volume        1671.964(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023423
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.881
_shelx_hkl_checksum              72027
_shelx_res_checksum              18570
_shelxl_version_number           .2013