2-[(2-Phenyl-1,3-oxazol-4-yl)methyl]-2<i>H</i>-1,2,3-benzotriazole
Swaleh, Sauda, M.; Ziemer, Burkhard; Acta Crystallographica Section E 57 (2001) o35–o36; doi:10.1107/S1600536800018808

data_2200029
_publ_section_title
;
 2-[(2-Phenyl-1,3-oxazol-4-yl)methyl]-2<i>H</i>-1,2,3-benzotriazole
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o35
_journal_page_last               o36
_journal_paper_doi               10.1107/S1600536800018808
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C16 H12 N4 O'
_chemical_formula_sum            'C16 H12 N4 O'
_chemical_formula_weight         276.30
_chemical_melting_point          376.0(10)
_chemical_name_systematic
;
1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-1,2,3-benzotriazole
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.963(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.880(2)
_cell_length_b                   4.6251(5)
_cell_length_c                   20.043(3)
_cell_measurement_reflns_used    4003
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      3.1
_cell_volume                     1354.2(3)
_computing_cell_refinement       IPDS2.87
_computing_data_collection       'IPDS2.87 (Stoe & Cie, 1997)'
_computing_data_reduction        IPDS2.87
_computing_molecular_graphics    'OPTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full .990
_diffrn_measured_fraction_theta_max .990
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       '\f-rotation, \f-incr. = 1.2\%, 183 exposures'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .068
_diffrn_reflns_av_sigmaI/netI    .067
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9269
_diffrn_reflns_theta_full        25.9
_diffrn_reflns_theta_max         25.9
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .12
_refine_diff_density_max         .17
_refine_diff_density_min         -.16
_refine_ls_extinction_coef       .009(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .95
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         2943
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .95
_refine_ls_R_factor_all          .061
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0401P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .082
_reflns_number_gt                2202
_reflns_number_total             2943
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6013.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200029
_cod_database_fobs_code          2200029