2-(2-Hydroxy-5-methylphenyl)-5-chlorobenzotriazole, C~13~H~10~ClN~3~O
Lewanowicz, A.; Baert, F.; Acta Crystallographica Section C 50 (1994) 801–803; doi:10.1107/S0108270193010303

data_2009729
_publ_section_title
;
 2-(2-Hydroxy-5-methylphenyl)-5-chlorobenzotriazole, C~13~H~10~ClN~3~O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              801
_journal_page_last               803
_journal_paper_doi               10.1107/S0108270193010303
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C13 H10 Cl1 N3 O1'
_chemical_formula_sum            'C13 H10 Cl N3 O'
_chemical_formula_weight         259.68
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
; IntTabIV (non-H); Stewart, Davidson & Simpson
(1965) (H)
;
_cell_angle_alpha                90.
_cell_angle_beta                 98.8(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.222(5)
_cell_length_b                   3.917(3)
_cell_length_c                   26.949(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     1170.6(17)
_diffrn_measurement_device       'Nonius CAD-4 Rotating Anode'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2248
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   6.25
_refine_ls_hydrogen_treatment    'constrained refinement of H atoms'
_refine_ls_number_parameters     198
_refine_ls_number_reflns         1043
_refine_ls_R_factor_obs          0.059
_refine_ls_shift/esd_max         0.013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          1043
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            pa1056.cif
_cod_data_source_block           pa1056_structure_1_of_1
_cod_original_cell_volume        1171.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C13 H10 Cl1 N3 O1'
_cod_database_code               2009729