The Synthesis and Molecular Structure of 2-(4-Methoxybenzyl)-4-nitro-2H-indazole
Mamat, Constantin; Köckerling, Martin; Crystals 2 (2012) 176–181; doi:10.3390/cryst2020176

data_1508379
_publ_contact_author_address
;
Universit\"at Rostock
Institut f\"ur Chemie
Anorganische Festk\"orperchemie
Albert-Einstein-Str. 3a
D-18059 Rostock
Germany
;
_publ_contact_author_email       Martin.Koeckerling@uni-rostock.de
_publ_contact_author_fax         '++49 381 6382'
_publ_contact_author_name        'K\"ockerling, Martin'
_publ_contact_author_phone       '++49 381 6390'
_publ_section_title
;
 The Synthesis and Molecular Structure of
 2-(4-Methoxybenzyl)-4-nitro-2H-indazole
;
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              176
_journal_page_last               181
_journal_paper_doi               10.3390/cryst2020176
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C15 H13 N3 O3'
_chemical_formula_sum            'C15 H13 N3 O3'
_chemical_formula_weight         283.28
_chemical_melting_point          408
_chemical_name_systematic
;
2-(4-methoxybenzyl)-4-nitro-2H-indazole
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'ct.exe (M. K\"ockerling, 1996)'
_cell_angle_alpha                71.729(1)
_cell_angle_beta                 79.436(1)
_cell_angle_gamma                74.349(1)
_cell_formula_units_Z            2
_cell_length_a                   6.8994(1)
_cell_length_b                   9.8052(2)
_cell_length_c                   11.1525(2)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      43.59
_cell_measurement_theta_min      2.52
_cell_volume                     685.83(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30930
_diffrn_reflns_theta_full        43.97
_diffrn_reflns_theta_max         43.97
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_correction_T_min  0.9655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker-Nonius SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trapez
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         10467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+0.0541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                8087
_reflns_number_total             10467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C15H13N3O3_P-1_crystals-02-00176-s001_DC123.cif
_cod_data_source_block           CMKE30F2_chateigner_1508379
_cod_database_code               1508379