Crystal structure of 3-{5-[3-(4-fluorophenyl)-1-isopropyl-1<i>H</i>-indol-2-yl]-1<i>H</i>-pyrazol-1-yl}indolin-2-one ethanol monosolvate
Rahman, Md. Lutfor; Kulkarni, Ajaykumar D.; Mohd. Yusoff, Mashitah; Kwong, Huey Chong; Quah, Ching Kheng; Acta Crystallographica Section E 72 (2016) 283–286; doi:10.1107/S2056989016001614

data_2241534
_publ_section_title
;
 Crystal structure of
 3-{5-[3-(4-fluorophenyl)-1-isopropyl-1<i>H</i>-indol-2-yl]-1<i>H</i>-pyrazol-1-yl}indolin-2-one
 ethanol monosolvate
;
_journal_coeditor_code           PK2572
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              283
_journal_page_last               286
_journal_paper_doi               10.1107/S2056989016001614
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C28 H23 F N4 O, C2 H6 O'
_chemical_formula_moiety         'C28 H23 F N4 O, C2 H6 O'
_chemical_formula_sum            'C30 H29 F N4 O2'
_chemical_formula_weight         496.57
_chemical_name_systematic
'3-{5-[3-(4-Fluorophenyl)-1-isopropyl-1<i>H</i>-indol-2-yl]-1<i>H</i>-pyrazol-1-yl}indolin-2-one ethanol monosolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                75.7386(15)
_cell_angle_beta                 71.0062(14)
_cell_angle_gamma                83.1264(14)
_cell_formula_units_Z            2
_cell_length_a                   9.9754(8)
_cell_length_b                   10.2139(8)
_cell_length_c                   14.0294(11)
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    297
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.25
_cell_volume                     1308.73(18)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXL2013 (Sheldrick, 2015) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32072
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.574
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9548
_exptl_absorpt_correction_T_min  0.8838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.221
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5778
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0361P)^2^+0.3328P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                3733
_reflns_number_total             5778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2572sup1.cif
_cod_data_source_block           I
_cod_database_code               2241534
_cod_database_fobs_code          2241534
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.981
_shelx_hkl_checksum              6758
_shelx_res_checksum              22642
_shelxl_version_number           20.13