The crystal structure of 2-(2-fluorophenyl)naphtho[2,1-d]thiazole, C17H10FNS
Zhu, Xiaoming; Jin, Hongsheng; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 745–746; doi:10.1515/ncrs-2023-0183

data_8107548
_publ_section_title
;
 The crystal structure of 2-(2-fluorophenyl)naphtho[2,1-d]thiazole,
 C17H10FNS
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              745
_journal_page_last               746
_journal_paper_doi               10.1515/ncrs-2023-0183
_journal_volume                  238
_journal_year                    2023
_chemical_formula_sum            'C17 H10 F N S'
_chemical_formula_weight         279.32
_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
_cell_angle_alpha                90
_cell_angle_beta                 95.794(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1859(2)
_cell_length_b                   10.7071(2)
_cell_length_c                   19.4475(4)
_cell_measurement_reflns_used    4826
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.4770
_cell_measurement_theta_min      4.1520
_cell_volume                     1281.49(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 [1]'
_computing_data_collection       'CrysAlisPro 1.171.38.46 [1]'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL-2018/3 [3]'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018) [3]'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018) [2]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7053
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.462
_diffrn_reflns_theta_max         67.462
_diffrn_reflns_theta_min         4.571
_exptl_absorpt_coefficient_mu    2.240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0759P)^2^+0.5395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1333
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2100
_reflns_number_total             2311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0183_suppl_001.cif
_cod_data_source_block           178
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8107548
_shelx_estimated_absorpt_t_min   0.534
_shelx_estimated_absorpt_t_max   0.604
_shelx_res_checksum              15090
_shelx_hkl_checksum              37422