Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
Sreenatha, N. R.; Lakshminarayana, B. N.; Ganesha, D. P.; Gnanendra, C. R.; Acta Crystallographica Section E 74 (2018) 1451–1454; doi:10.1107/S2056989018012173

data_2242641
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>E</i>)-1-(3,5-dichloro-2-hydroxyphenyl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
;
_journal_coeditor_code           QM2127
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1451
_journal_page_last               1454
_journal_paper_doi               10.1107/S2056989018012173
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C14 H10 Cl2 O3'
_chemical_formula_moiety         'C14 H10 Cl2 O3'
_chemical_formula_sum            'C14 H10 Cl2 O3'
_chemical_formula_weight         297.12
_chemical_name_systematic
;
(<i>E</i>)-1-(3,5-Dichloro-2-hydroxyphenyl)-3-(5-methylfuran-\
2-yl)prop-2-en-1-one
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'form.cif (version 2.0)'
_cell_angle_alpha                90
_cell_angle_beta                 105.254(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.831(2)
_cell_length_b                   4.4020(5)
_cell_length_c                   28.457(5)
_cell_measurement_reflns_used    3210
_cell_measurement_temperature    290
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.74
_cell_volume                     1309.0(4)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2006)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2006)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2006)
;
_computing_molecular_graphics
;
<i>PLATON</i> (Spek, 2009), Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
<i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      290
_diffrn_detector_area_resol_mean 0.820
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '<i>SAINT</i> (Bruker, 2006)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            2940
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.74
_diffrn_source                   graphite
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.251
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0612
_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^)+(0.1367P)^2^+0.3086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.2149
_reflns_number_gt                2232
_reflns_number_total             2298
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qm2127sup1.cif
_cod_data_source_block           I
_cod_database_code               2242641
_cod_database_fobs_code          2242641
_shelx_hkl_checksum              57341
_shelx_res_checksum              19404