Crystal structure and Hirshfeld surface analysis of 5-hydroxypentanehydrazide
Justen, Guilherme Augusto; Carneiro Neto, José Severiano; Sousa Santana, Francielli; Leiriane Batistel Ribas, Maria; Gomes da Silva de Paula, Felipe; Dario, Priscila Paola; Gonçalves Montes D'Oca, Marcelo; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024002871

data_2023081
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 5-hydroxypentanehydrazide
;
_journal_coeditor_code           VM2296
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024002871
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C5 H12 N2 O2'
_chemical_formula_moiety         'C5 H12 N2 O2'
_chemical_formula_structural     (C5N2O2H12)
_chemical_formula_sum            'C5 H12 N2 O2'
_chemical_formula_weight         132.17
_chemical_name_systematic
;
5-Hydroxypentanehydrazide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1686(5)
_cell_length_b                   4.8491(3)
_cell_length_c                   19.1276(14)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6771
_cell_measurement_theta_min      4.2028
_cell_volume                     664.90(8)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2019)
;
_computing_data_collection
;
APEX4 v2022.10-0 (Bruker, 2022)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2019)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
WINGX (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2015</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26421
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.754
_diffrn_reflns_theta_min         4.262
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       prism
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.188
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 732 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1567
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0379P)^2^+0.0769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                1527
_reflns_number_total             1567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2296.cif
_cod_data_source_block           I
_cod_database_code               2023081
_shelx_hkl_checksum              63752
_shelx_res_checksum              50622