2-(Naphthalen-2-yloxy)-<i>N</i>'-[2-(naphthalen-2-yloxy)acetyl]acetohydrazide monohydrate
El-Hiti, Gamal A; Abdel-Wahab, Bakr F.; Baashen, Mohammed A.; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.; IUCrData 6 (2021) x210314–; doi:10.1107/S241431462100314X

data_1561398
_publ_section_title
;
 2-(Naphthalen-2-yloxy)-<i>N</i>'-[2-(naphthalen-2-yloxy)acetyl]acetohydrazide
 monohydrate
;
_journal_coeditor_code           BT4110
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x210314
_journal_paper_doi               10.1107/S241431462100314X
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C24 H20 N2 O4, H2 O'
_chemical_formula_moiety         'C24 H20 N2 O4, H2 O'
_chemical_formula_sum            'C24 H22 N2 O5'
_chemical_formula_weight         418.43
_chemical_name_systematic
;
2-(Naphthalen-2-yloxy)-<i>N</i>'-[2-(naphthalen-2-yloxy)acetyl]acetohydrazide
monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   37.196(4)
_cell_length_b                   4.8441(4)
_cell_length_c                   5.5840(4)
_cell_measurement_reflns_used    1274
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.7060
_cell_measurement_theta_min      4.7210
_cell_volume                     1006.13(15)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
<i>CHEMDRAW Ultra</i> (Cambridge Soft, 2016)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            7482
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.937
_diffrn_reflns_theta_min         4.756
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.190
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 424 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(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0593P)^2^+0.4016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                1456
_reflns_number_total             2079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4110sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1006.12(15)
_cod_database_code               1561398
_cod_database_fobs_code          1561398
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              19986
_shelx_res_checksum              87035