Crystal structure and Hirshfeld surface analysis of 4-(2-chloro-eth-yl)-5-methyl-1,2-di-hydro-pyrazol-3-one.
Naghiyev, Farid N.; Khrustalev, Victor N.; Akkurt, Mehmet; Dukhnovsky, Evgeny A.; Bhattarai, Ajaya; Khalilov, Ali N.; Mamedov, İbrahim G; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 223–227; doi:10.1107/S2056989024000835

data_2023020
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 4-(2-chloro-eth-yl)-5-methyl-1,2-di-hydro-pyrazol-3-one.
;
_journal_coeditor_code           NX2004
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              223
_journal_page_last               227
_journal_paper_doi               10.1107/S2056989024000835
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C6 H9 Cl N2 O'
_chemical_formula_moiety         'C6 H9 Cl N2 O'
_chemical_formula_sum            'C6 H9 Cl N2 O'
_chemical_formula_weight         160.60
_chemical_name_systematic
;
4-(2-Chloroethyl)-5-methyl-1,2-dihydropyrazol-3-one
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
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_cell_angle_beta                 93.618(2)
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_cell_length_a                   9.8420(2)
_cell_length_b                   6.9145(2)
_cell_length_c                   11.1807(2)
_cell_measurement_reflns_used    4592
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.61
_cell_measurement_theta_min      4.51
_cell_volume                     759.36(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)
;
_computing_data_collection
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CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)
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CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)
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_computing_molecular_graphics
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ORTEP-3 for Windows (Farrugia, 2012)
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PLATON (Spek, 2020)
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_computing_structure_refinement
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SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6642
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.513
_diffrn_reflns_theta_min         4.502
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
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_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_T_max  0.750
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
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_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0972
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nx2004sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023020.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023020
_cod_database_fobs_code          2023020
_shelx_estimated_absorpt_t_min   0.508
_shelx_estimated_absorpt_t_max   0.799
_shelx_hkl_checksum              87333
_shelx_res_checksum              4990
_shelxl_version_number           .2013