Crystal structure and Hirshfeld surface analysis of (2Z)-3-oxo-N-phenyl-2-[(1H-pyrrol-2-yl)methylidene]butanamide monohydrate
Safarova, Ayten S.; Khalilov, Ali N.; Akkurt, Mehmet; Brito, Ivan; Bhattarai, Ajaya; Naghiyev, Farid N.; Mamedov, Ibrahim G.; Acta Crystallographica Section E Crystallographic Communications 79 (2023) 1142–1146; doi:10.1107/S2056989023009799

data_2022939
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (2Z)-3-oxo-N-phenyl-2-[(1H-pyrrol-2-yl)methylidene]butanamide monohydrate
;
_journal_coeditor_code           VM2291
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1142
_journal_page_last               1146
_journal_paper_doi               10.1107/S2056989023009799
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C15 H14 N2 O2, H2 O'
_chemical_formula_moiety         'C15 H14 N2 O2, H2 O'
_chemical_formula_sum            'C15 H16 N2 O3'
_chemical_formula_weight         272.30
_chemical_name_systematic
'(2<i>Z</i>)-3-Oxo-<i>N</i>-phenyl-2-[(1<i>H</i>-pyrrol-2-yl)methylidene]butanamide monohydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.742(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.7420(13)
_cell_length_b                   8.8912(13)
_cell_length_c                   23.114(2)
_cell_measurement_reflns_used    7717
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.78
_cell_measurement_theta_min      3.19
_cell_volume                     2814.5(5)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX2 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2045
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            98978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.735
_diffrn_reflns_theta_min         2.731
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.208
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0357P)^2^+2.2064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                1729
_reflns_number_total             2677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2291sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022939.cif.'
_cod_original_cell_volume        2814.5(6)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2022939
_cod_database_fobs_code          2022939
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.981
_shelx_hkl_checksum              5358
_shelx_res_checksum              5503