Crystal structure and Hirshfeld surface analysis of 3-(3-hy-droxy-phen-yl)-1-(1<i>H</i>-pyrrol-2-yl)prop-2-en-1-one hemihydrate.
Ismail, Ahmad Zaidi; Gunasekharan, Mohanapriya; Karunakaran, Thiruventhan; Mohd Faudzi, Siti Munirah; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 287–291; doi:10.1107/S2056989023001925

data_2244231
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 3-(3-hy-droxy-phen-yl)-1-(1<i>H</i>-pyrrol-2-yl)prop-2-en-1-one
 hemihydrate.
;
_journal_coeditor_code           YZ2023
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              287
_journal_page_last               291
_journal_paper_doi               10.1107/S2056989023001925
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '2C13 H11 N O2, H2 O'
_chemical_formula_moiety         '2(C13 H11 N O2), H2 O'
_chemical_formula_sum            'C26 H24 N2 O5'
_chemical_formula_weight         444.47
_chemical_name_systematic
;
3-(3-Hydroxyphenyl)-1-(1<i>H</i>-pyrrol-2-yl)prop-2-en-1-one hemihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 105.3560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.90960(10)
_cell_length_b                   5.58360(10)
_cell_length_c                   16.8121(2)
_cell_measurement_reflns_used    9119
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0860
_cell_measurement_theta_min      3.8270
_cell_volume                     1078.07(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
PublCif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13888
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.232
_diffrn_reflns_theta_min         3.849
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.188
_refine_ls_extinction_coef       0.0039(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0512P)^2^+0.3933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                2067
_reflns_number_total             2221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2023sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2244231.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2244231
_cod_database_fobs_code          2244231
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.905
_shelx_hkl_checksum              76341
_shelx_res_checksum              73562