Crystal structure of 3-methyl-1-phenyl-5-(1<i>H</i>-pyrrol-1-yl)-1<i>H</i>-pyrazole-4-carbaldehyde
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; El-Emary, Talaat I.; Albayati, Mustafa R.; Acta Crystallographica Section E 70 (2014) o1131–o1132; doi:10.1107/S1600536814020984

data_2240013
_publ_section_title
;
 Crystal structure of
 3-methyl-1-phenyl-5-(1<i>H</i>-pyrrol-1-yl)-1<i>H</i>-pyrazole-4-carbaldehyde
;
_journal_coeditor_code           SJ5428
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1131
_journal_page_last               o1132
_journal_paper_doi               10.1107/S1600536814020984
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H13 N3 O'
_chemical_formula_moiety         'C15 H13 N3 O'
_chemical_formula_sum            'C15 H13 N3 O'
_chemical_formula_weight         251.28
_chemical_name_systematic
;
3-Methyl-1-phenyl-5-(1<i>H</i>-pyrrol-1-yl)-1<i>H</i>-pyrazole-4-carbaldehyde
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 93.6180(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5807(8)
_cell_length_b                   15.1720(13)
_cell_length_c                   8.7370(8)
_cell_measurement_reflns_used    6992
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1231
_cell_measurement_theta_min      2.5179
_cell_volume                     1267.47(19)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2014)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXT</i> (Bruker, 2014)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26282
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         29.161
_diffrn_reflns_theta_min         2.130
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0533P)^2^+0.2193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                2527
_reflns_number_total             3321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5428sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1267.46(19)
_cod_database_code               2240013
_cod_database_fobs_code          2240013
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.997
_shelx_hkl_checksum              40157
_shelx_res_checksum              15382
_shelxl_version_number           2.014