Crystal structure, Hirshfeld surface analysis, crystal voids, inter-action energy calculations and energy frameworks and DFT calculations of ethyl 2-cyano-3-(3-hy-droxy-5-methyl-1<i>H</i>-pyrazol-4-yl)-3-phen-yl-propano-ate.
Ait Elmachkouri, Younesse; Irrou, Ezaddine; El Monfalouti, Hanae; Mazzah, Ahmed; Hökelek, Tuncer; Mague, Joel T.; Taha, Mohamed Labd; Sebbar, Nada Kheira; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 240–246; doi:10.1107/S2056989024000744

data_2023019
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis, crystal voids,
 inter-action energy calculations and energy frameworks and DFT
 calculations of ethyl
 2-cyano-3-(3-hy-droxy-5-methyl-1<i>H</i>-pyrazol-4-yl)-3-phen-yl-propano-ate.
;
_journal_coeditor_code           NY2002
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              240
_journal_page_last               246
_journal_paper_doi               10.1107/S2056989024000744
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C16 H17 N3 O3'
_chemical_formula_moiety         'C16 H17 N3 O3'
_chemical_formula_sum            'C16 H17 N3 O3'
_chemical_formula_weight         299.32
_chemical_name_systematic
;
Ethyl
2-cyano-3-(3-hydroxy-5-methyl-1<i>H</i>-pyrazol-4-yl)-3-phenylpropanoate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                79.5540(10)
_cell_angle_beta                 63.7870(10)
_cell_angle_gamma                83.0540(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1397(2)
_cell_length_b                   9.4879(2)
_cell_length_c                   10.0063(2)
_cell_measurement_reflns_used    8141
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.1738
_cell_measurement_theta_min      4.7444
_cell_volume                     764.75(3)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2021)
;
_computing_data_collection
;
<i>APEX4</i> (Bruker, 2021)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2021)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2019/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'Bruker D8 VENTURE PHOTON 3 CPAD'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 3 CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            36885
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.421
_diffrn_reflns_theta_min         4.744
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2998
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0565P)^2^+0.3004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                2207
_reflns_number_total             2998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ny2002sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023019.cif.'
_cod_database_code               2023019
_cod_database_fobs_code          2023019
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              40850
_shelx_res_checksum              46207