Crystal structure of 4-(2-bromopropionyl)-3-phenylsydnone
Grossie, D.; Harrison, L.; Turnbull, K.; Acta Crystallographica Section E 70 (2014) o1165–o1166; doi:10.1107/S1600536814022260

data_2240083
_publ_section_title
;
 Crystal structure of 4-(2-bromopropionyl)-3-phenylsydnone
;
_journal_coeditor_code           PK2531
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1165
_journal_page_last               o1166
_journal_paper_doi               10.1107/S1600536814022260
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C11 H9 Br N2 O3'
_chemical_formula_moiety         'C11 H9 Br N2 O3'
_chemical_formula_sum            'C11 H9 Br N2 O3'
_chemical_formula_weight         297.11
_chemical_name_common
;
3-Phenyl-4-(2-bromopropionyl)sydnone
;
_chemical_name_systematic
;
4-(2-Bromopropanoyl)-3-phenyl-1,2,3\l^5^-oxadiazol-3-ylium-5-olate
;
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                89.1333(14)
_cell_angle_beta                 77.2754(14)
_cell_angle_gamma                72.6502(13)
_cell_formula_units_Z            2
_cell_length_a                   7.5388(8)
_cell_length_b                   7.8094(8)
_cell_length_c                   10.2470(11)
_cell_measurement_reflns_used    4182
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.738
_cell_measurement_theta_min      2.736
_cell_volume                     560.86(10)
_computing_cell_refinement
;
APEX2 (Bruker, 2006)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
APEX2 (Bruker, 2006)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8816
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.290
_diffrn_reflns_theta_min         2.040
_exptl_absorpt_coefficient_mu    3.662
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2006)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0470P)^2^+0.0710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                3091
_reflns_number_total             3313
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2531sup1.cif
_cod_data_source_block           I
_cod_database_code               2240083
_cod_database_fobs_code          2240083
_shelxl_version_number           2.014