(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl){3-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)carbonyl]-5-methylindolizin-1-yl}methanone
Song, Xiang-Yun; Gu, Wei-Jin; Jiang, Yu-Liang; Wang, Bing-Xiang; Acta Crystallographica Section E 69 (2013) o450–; doi:10.1107/S1600536813005060

data_2237521
_publ_section_title
;
 (3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl){3-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)carbonyl]-5-methylindolizin-1-yl}methanone
;
_journal_coeditor_code           LH5581
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o450
_journal_paper_doi               10.1107/S1600536813005060
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H21 N5 O2'
_chemical_formula_moiety         'C21 H21 N5 O2'
_chemical_formula_sum            'C21 H21 N5 O2'
_chemical_formula_weight         375.43
_chemical_name_systematic
(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl){3-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)carbonyl]-5-methylindolizin-1-yl}methanone
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.7286(11)
_cell_length_b                   11.5659(14)
_cell_length_c                   17.8088(18)
_cell_measurement_reflns_used    5647
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.66
_cell_measurement_theta_min      2.28
_cell_volume                     4063.6(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30693
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_correction_T_min  0.9789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7955
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0502
_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^)+(0.05P)^2^+1.55P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                6221
_reflns_number_total             7955
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5581.cif
_cod_data_source_block           I
_cod_database_code               2237521
_cod_database_fobs_code          2237521