Crystal structure and Hirshfeld surface analysis of (2<i>E</i>)-1-phenyl-3-(1<i>H</i>-pyrrol-2-yl)propen-1-one.
Safarova, Ayten S.; Khalilov, Ali N.; Akkurt, Mehmet; Maharramov, Abel M.; Bhattarai, Ajaya; Naghiyev, Farid N.; Mamedov, İbrahim G; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 191–195; doi:10.1107/S2056989024000495

data_2312415
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (2<i>E</i>)-1-phenyl-3-(1<i>H</i>-pyrrol-2-yl)propen-1-one.
;
_journal_coeditor_code           TX2080
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              191
_journal_page_last               195
_journal_paper_doi               10.1107/S2056989024000495
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C13 H11 N O'
_chemical_formula_moiety         'C13 H11 N O'
_chemical_formula_sum            'C13 H11 N O'
_chemical_formula_weight         197.23
_chemical_name_systematic
;
(2<i>E</i>)-1-Phenyl-3-(1<i>H</i>-pyrrol-2-yl)propen-1-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                106.519(8)
_cell_angle_beta                 91.912(9)
_cell_angle_gamma                92.326(9)
_cell_formula_units_Z            2
_cell_length_a                   5.7855(16)
_cell_length_b                   7.3347(19)
_cell_length_c                   12.424(3)
_cell_measurement_reflns_used    5813
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.90
_cell_volume                     504.5(2)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18072
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.565
_diffrn_reflns_theta_min         2.916
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       block
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0348P)^2^+0.1277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                1908
_reflns_number_total             2535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2080.cif
_cod_data_source_block           global
_cod_database_code               2312415
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              48428
_shelx_res_checksum              94331