Crystal structure of flumioxazin
Park, Hyunjin; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho; Acta Crystallographica Section E 71 (2015) o768–; doi:10.1107/S2056989015017223

data_2241106
_publ_section_title
;
 Crystal structure of flumioxazin
;
_journal_coeditor_code           HB7502
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o768
_journal_paper_doi               10.1107/S2056989015017223
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C19 H15 F N2 O4'
_chemical_formula_moiety         'C19 H15 F N2 O4'
_chemical_formula_sum            'C19 H15 F N2 O4'
_chemical_formula_weight         354.33
_chemical_name_common            Flumioxazin
_chemical_name_systematic
2-[7-Fluoro-3,4-dihydro-3-oxo-4-(prop-2-yn-1-yl)-2<i>H</i>-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.039(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8960(10)
_cell_length_b                   7.1592(8)
_cell_length_c                   25.708(3)
_cell_measurement_reflns_used    8497
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.66
_cell_volume                     1628.2(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.990
_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  0.0670
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            27372
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.441
_diffrn_reflns_theta_min         1.593
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0535P)^2^+0.9028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                3277
_reflns_number_total             4067
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7502sup1.cif
_cod_data_source_block           I
_cod_database_code               2241106
_cod_database_fobs_code          2241106
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              91765
_shelx_res_checksum              18713
_shelxl_version_number           2.013