A comparison of three crystalline forms of miconazole: solvent-free, ethanol monosolvate and hemihydrate
Kaspiaruk, Hanna; Checińska, Lilianna; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622004909

data_2022607
_publ_section_title
;
 A comparison of three crystalline forms of miconazole: solvent-free,
 ethanol monosolvate and hemihydrate
;
_journal_coeditor_code           VP3025
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622004909
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C18 H14 Cl4 N2 O'
_chemical_formula_moiety         'C18 H14 Cl4 N2 O'
_chemical_formula_sum            'C18 H14 Cl4 N2 O'
_chemical_formula_weight         416.11
_chemical_name_systematic
(<i>RS</i>)-1-[2-(2,4-Dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1<i>H</i>-imidazole
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
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_cell_volume                     1851.81(18)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015<i>b</i>) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
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SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
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_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy Dualflex HyPix'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_R_equivalents  0.0567
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.642
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  0.996
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;
(CrysAlis PRO; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
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_exptl_crystal_size_mid          0.100
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_refine_ls_number_reflns         7789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0475
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                3850
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              85453
_shelx_res_checksum              63499
_cod_database_fobs_code 2022607