Crystal structure of nuarimol
Kang, Gihaeng; Kim, Jineun; Park, Hyunjin; Kim, Tae Ho; Acta Crystallographica Section E 71 (2015) o586–o587; doi:10.1107/S2056989015013493

data_2240944
_publ_section_title
;
 Crystal structure of nuarimol
;
_journal_coeditor_code           HB7465
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o586
_journal_page_last               o587
_journal_paper_doi               10.1107/S2056989015013493
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C17 H12 Cl F N2 O'
_chemical_formula_moiety         'C17 H12 Cl F N2 O'
_chemical_formula_sum            'C17 H12 Cl F N2 O'
_chemical_formula_weight         314.74
_chemical_name_common
;
Nuarimol
;
_chemical_name_systematic
;
(<i>RS</i>)-(2-Chlorophenyl)(4-fluorophenyl)(pyrimidin-5-yl)methanol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 99.974(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.5772(5)
_cell_length_b                   9.3722(4)
_cell_length_c                   22.8756(10)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.35
_cell_volume                     2866.9(2)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49181
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         1.631
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+1.2482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                5243
_reflns_number_total             6552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7465sup1.cif
_cod_data_source_block           I
_cod_database_code               2240944
_cod_database_fobs_code          2240944
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.994
_shelx_hkl_checksum              97645
_shelx_res_checksum              89120