Crystallographic, spectroscopic and thermal studies of 1-(4-bromophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methyl-1H-pyrazole.
Moreno-Suárez, Erika; Avila-Acosta, Rafael; Sánchez-Ramírez, Karen; Castillo, Juan Carlos; Macías, Mario A; Acta crystallographica. Section C, Structural chemistry 79 (2023) –; doi:10.1107/S2053229623009221

data_2312323
_publ_section_title
;
 Crystallographic, spectroscopic and thermal studies of
 1-(4-bromophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methyl-1H-pyrazole.
;
_journal_coeditor_code           VX3003
_journal_issue                   11
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229623009221
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C16 H16 Br N3'
_chemical_formula_moiety         'C16 H16 Br N3'
_chemical_formula_sum            'C16 H16 Br N3'
_chemical_formula_weight         330.23
_chemical_name_systematic
1-(4-Bromophenyl)-5-(2,5-dimethyl-1<i>H</i>-pyrrol-1-yl)-3-methyl-1<i>H</i>-pyrazole
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                72.964(9)
_cell_angle_beta                 85.084(8)
_cell_angle_gamma                74.448(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8073(9)
_cell_length_b                   9.8003(11)
_cell_length_c                   10.7900(9)
_cell_measurement_reflns_used    4699
_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      4.2860
_cell_volume                     760.44(15)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6144
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'four-circle diffractometer'
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'Rigaku OD SuperNova Dual source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9437
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.774
_diffrn_reflns_theta_min         4.286
_diffrn_source
'SuperNova (Cu) micro-focus sealed X-ray Source'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67472
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_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
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_refine_diff_density_min         -0.505
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0576P)^2^+0.1134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                2788
_reflns_number_total             3159
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vx3003sup1.cif
_cod_data_source_block           3
_cod_original_cell_volume        760.43(15)
_cod_database_code               2312323
_shelx_estimated_absorpt_t_min   0.562
_shelx_estimated_absorpt_t_max   0.650
_shelx_hkl_checksum              81632
_shelx_res_checksum              16732
_cod_database_fobs_code 2312323