A triclinic polymorph of miconazole.
Kaspiaruk, Hanna; Chęcińska, Lilianna; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 196–200; doi:10.1107/S2056989024000276

data_2312406
_publ_section_title
;
 A triclinic polymorph of miconazole.
;
_journal_coeditor_code           JY2040
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              196
_journal_page_last               200
_journal_paper_doi               10.1107/S2056989024000276
_journal_volume                  80
_journal_year                    2024
_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      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                75.502(8)
_cell_angle_beta                 85.013(8)
_cell_angle_gamma                62.478(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8691(8)
_cell_length_b                   9.4161(9)
_cell_length_c                   13.0347(11)
_cell_measurement_reflns_used    3917
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      69.0740
_cell_measurement_theta_min      5.4160
_cell_volume                     934.10(17)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020) and PLATON (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8698
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.028
_diffrn_reflns_theta_min         3.504
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.832
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3412
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0853
_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^)+(0.0932P)^2^+1.1920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2236
_reflns_number_gt                2548
_reflns_number_total             3412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2040.cif
_cod_data_source_block           I
_cod_original_cell_volume        934.11(17)
_cod_database_code               2312406
_shelx_estimated_absorpt_t_min   0.312
_shelx_estimated_absorpt_t_max   0.759
_shelx_hkl_checksum              5817
_shelx_res_checksum              97205