3-(1<i>H</i>-Benzotriazol-1-yl)-1-(2-fluorobenzoyl)ethyl nicotinate
Jun Wan; Wu-Lan Zeng; Jing Li; Sai Bi; Acta Crystallographica Section E 63 (2007) o3949–o3949; doi:10.1107/S1600536807041967

data_2215540
_publ_section_title
;
 3-(1<i>H</i>-Benzotriazol-1-yl)-1-(2-fluorobenzoyl)ethyl nicotinate
;
_journal_coeditor_code           HK2319
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3949
_journal_page_last               o3949
_journal_paper_doi               10.1107/S1600536807041967
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H15 F N4 O3'
_chemical_formula_moiety         'C21 H15 F N4 O3'
_chemical_formula_sum            'C21 H15 F N4 O3'
_chemical_formula_weight         390.37
_chemical_name_systematic
;
3-(1H-Benzotriazol-1-yl)-1-(2-fluorobenzoyl)ethyl nicotinate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.4590(10)
_cell_angle_beta                 67.1570(10)
_cell_angle_gamma                76.3130(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8423(9)
_cell_length_b                   9.9736(10)
_cell_length_c                   11.4000(11)
_cell_measurement_reflns_used    2193
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.31
_cell_volume                     927.28(15)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material
;
SHELXTL (Sheldrick, 1997b), PARST (Nardelli, 1995) and PLATON
(Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type
;
Siemens SMART 1000 CCD area-detector
;
_diffrn_measurement_method       \w
_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  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5202
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_correction_T_min  0.9638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.180
_refine_ls_extinction_coef       0.026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+0.1733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                2877
_reflns_number_total             3560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2319.cif
_cod_data_source_block           I
_cod_database_code               2215540
_cod_database_fobs_code          2215540