Synthesis, crystal structure and Hirshfeld surface analysis of 5-cyclopropyl-<i>N</i>-(2-hydroxyethyl)-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carboxamide
Pokhodylo, Nazariy T.; Slyvka, Yurii; Pavlyuk, Volodymyr; Acta Crystallographica Section E 77 (2021) –; doi:10.1107/S2056989021009774

data_2243928
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 5-cyclopropyl-<i>N</i>-(2-hydroxyethyl)-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carboxamide
;
_journal_coeditor_code           HB7983
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021009774
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C15 H18 N4 O2'
_chemical_formula_moiety         'C15 H18 N4 O2'
_chemical_formula_sum            'C15 H18 N4 O2'
_chemical_formula_weight         286.33
_chemical_name_systematic
5-Cyclopropyl-<i>N</i>-(2-hydroxyethyl)-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carboxamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.040(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3158(6)
_cell_length_b                   8.3972(3)
_cell_length_c                   13.0871(4)
_cell_measurement_reflns_used    1679
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.85
_cell_volume                     1495.90(10)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2004)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2004)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2004)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8400
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.850
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2004)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamina
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0350P)^2^+0.1800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                1621
_reflns_number_total             2632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7983sup1.cif
_cod_data_source_block           I
_cod_database_code               2243928
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              61316
_shelx_res_checksum              12960
_cod_database_fobs_code 2243928