Methyl 1-(4-fluorobenzyl)-1H-indazole-3-carboxylate
Doi, Takahiro; Sakai, Takayuki; IUCrData 8 (2023) x230995–; doi:10.1107/S2414314623009951

data_1570369
_publ_section_title
;
 Methyl 1-(4-fluorobenzyl)-1H-indazole-3-carboxylate
;
_journal_coeditor_code           ZL4059
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x230995
_journal_paper_doi               10.1107/S2414314623009951
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C16 H13 F N2 O2'
_chemical_formula_moiety         'C16 H13 F N2 O2'
_chemical_formula_sum            'C16 H13 F N2 O2'
_chemical_formula_weight         284.28
_chemical_name_systematic
;
Methyl 1-(4-fluorobenzyl)-1<i>H</i>-indazole-3-carboxylate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.4600(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.04322(3)
_cell_length_b                   18.11509(13)
_cell_length_c                   14.46487(10)
_cell_measurement_reflns_used    29913
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      79.9390
_cell_measurement_theta_min      3.9030
_cell_volume                     1321.445(15)
_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
;
Olex2 1.5-ac5-024 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5-ac5-024 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix-Arc 100'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47493
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.262
_diffrn_reflns_theta_min         3.911
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62556
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.179
_refine_ls_extinction_coef       0.0027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2018)
;
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0369P)^2^+0.5320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                2666
_reflns_number_total             2732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4059.cif
_cod_data_source_block           I
_cod_original_cell_volume        1321.445(16)
_cod_database_code               1570369
_shelx_estimated_absorpt_t_min   0.767
_shelx_estimated_absorpt_t_max   0.902
_shelx_hkl_checksum              9985
_shelx_res_checksum              37602