1-Allyl-5-(2,5-dimethyl-1<i>H</i>-pyrrol-1-yl)-1<i>H</i>-indazole
El Ghozlani, Mohamed; Rais, Adiba; Rakib, El Mostapha; Mojahidi, Souad; Saadi, Mohamed; El Ammari, Lahcen; IUCrData 1 (2016) x161121–; doi:10.1107/S2414314616011214

data_1543674
_publ_section_title
;
 1-Allyl-5-(2,5-dimethyl-1<i>H</i>-pyrrol-1-yl)-1<i>H</i>-indazole
;
_journal_coeditor_code           SU4060
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x161121
_journal_paper_doi               10.1107/S2414314616011214
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C16 H17 N3'
_chemical_formula_moiety         'C16 H17 N3'
_chemical_formula_sum            'C16 H17 N3'
_chemical_formula_weight         251.32
_chemical_name_systematic
;
1-Allyl-5-(2,5-dimethyl-1<i>H</i>-pyrrol-1-yl)-1<i>H</i>-indazole
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5140(2)
_cell_length_b                   10.3737(3)
_cell_length_c                   17.8484(5)
_cell_measurement_reflns_used    3598
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.697
_cell_measurement_theta_min      2.271
_cell_volume                     1391.25(7)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23639
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.697
_diffrn_reflns_theta_min         2.271
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0487P)^2^+0.1215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                2453
_reflns_number_total             3598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4060sup1.cif
_cod_data_source_block           I
_cod_database_code               1543674
_cod_database_fobs_code          1543674
_shelx_hkl_checksum              17082
_shelx_res_checksum              62577