4-[(4-Hydroxymethyl-2<i>H</i>-1,2,3-triazol-2-yl)methyl]-6,8-dimethyl-2<i>H</i>-chromen-2-one
El-Khatatneh, Nasseem; Chandra; Shamala, D.; Shivashankar, K.; Mahendra, M.; IUCrData 1 (2016) x161644–; doi:10.1107/S2414314616016448

data_1544340
_publ_section_title
;
 4-[(4-Hydroxymethyl-2<i>H</i>-1,2,3-triazol-2-yl)methyl]-6,8-dimethyl-2<i>H</i>-chromen-2-one
;
_journal_coeditor_code           HB4087
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161644
_journal_paper_doi               10.1107/S2414314616016448
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C15 H15 N3 O3'
_chemical_formula_moiety         'C15 H15 N3 O3'
_chemical_formula_sum            'C15 H15 N3 O3'
_chemical_formula_weight         285.30
_chemical_name_systematic
4-[(4-Hydroxymethyl-2<i>H</i>-1,2,3-triazol-2-yl)methyl]-6,8-dimethyl-2<i>H</i>-chromen-2-one
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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           SHELXL-2016/4
_cell_angle_alpha                108.812(7)
_cell_angle_beta                 103.950(8)
_cell_angle_gamma                100.848(8)
_cell_formula_units_Z            2
_cell_length_a                   6.0265(16)
_cell_length_b                   11.062(3)
_cell_length_c                   11.848(3)
_cell_measurement_reflns_used    2217
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.736
_cell_measurement_theta_min      7.154
_cell_volume                     694.5(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>SHELXL2016/4</i>  (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2016/4</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS2016/4</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios multilayer optics'
_diffrn_radiation_source         'Bruker MicroStar microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8218
_diffrn_reflns_theta_full        64.736
_diffrn_reflns_theta_max         64.736
_diffrn_reflns_theta_min         7.154
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       Block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.1260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                2142
_reflns_number_total             2217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4087sup1.cif
_cod_data_source_block           I
_cod_database_code               1544340
_shelx_estimated_absorpt_t_min   0.795
_shelx_estimated_absorpt_t_max   0.924
_shelx_hkl_checksum              37909
_shelx_res_checksum              37726
_cod_database_fobs_code 1544340