2-Allenyl-2<i>H</i>-benzotriazole
Hiromitsu Maeda; Atsuhiro Osuka; Hiroyuki Furuta; Acta Crystallographica Section C 59 (2003) o338–o339; doi:10.1107/S0108270103007273

data_2013350
_publ_section_title
;
 2-Allenyl-2<i>H</i>-benzotriazole
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o338
_journal_page_last               o339
_journal_paper_doi               10.1107/S0108270103007273
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C9 H7 N3'
_chemical_formula_moiety         'C9 H7 N3'
_chemical_formula_sum            'C9 H7 N3'
_chemical_formula_weight         157.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.898(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8755(7)
_cell_length_b                   14.5505(2)
_cell_length_c                   7.85200(10)
_cell_measurement_reflns_used    7469
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     779.84(8)
_computing_cell_refinement       PROCESS--AUTO
_computing_data_collection       'PROCESS--AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2001)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin et al., 2000)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'Rigaku R-AXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7031
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1589
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.004F~o~^2^ + 3\s^2^(F~o~) + 0.5]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                1584
_reflns_number_total             1785
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob1116.cif
_cod_data_source_block           IV
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013350
_cod_database_fobs_code          2013350