<i>rac</i>-5-Acetyl-6-hydroxy-3,6-dimethyl-4-phenyl-2<i>H</i>-4,5,6,7-tetrahydroindazol-1-ium chloride
Maharramov, Abel M.; Ismiyev, Arif I.; Rashidov, Bahruz A.; Askerov, Rizvan K.; Khrustalev, Victor N.; Acta Crystallographica Section E 66 (2010) o1848–; doi:10.1107/S1600536810024281

data_2226571
_publ_section_title
;
 <i>rac</i>-5-Acetyl-6-hydroxy-3,6-dimethyl-4-phenyl-2<i>H</i>-4,5,6,7-tetrahydroindazol-1-ium
 chloride
;
_journal_coeditor_code           KP2265
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1848
_journal_paper_doi               10.1107/S1600536810024281
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H21 N2 O2 +, Cl -'
_chemical_formula_moiety         'C17 H21 N2 O2 +, Cl -'
_chemical_formula_sum            'C17 H21 Cl N2 O2'
_chemical_formula_weight         320.81
_chemical_name_systematic
;
<i>rac</i>-5-Acetyl-6-hydroxy-3,6-dimethyl-4-phenyl-2<i>H</i>-4,5,6,7-
tetrahydroindazol-1-ium chloride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                88.1450(10)
_cell_angle_beta                 87.3850(10)
_cell_angle_gamma                67.8820(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9661(3)
_cell_length_b                   8.3527(4)
_cell_length_c                   15.6739(7)
_cell_measurement_reflns_used    4494
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.296
_cell_measurement_theta_min      2.602
_cell_volume                     843.89(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9861
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.9545
_exptl_absorpt_correction_T_min  0.9329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0702P)^2^+0.1788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                3279
_reflns_number_total             4188
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2265.cif
_cod_data_source_block           I
_cod_database_code               2226571
_cod_database_fobs_code          2226571