(3<i>E</i>)-4-[(Naphthalen-1-yl)amino]pent-3-en-2-one hemihydrate
Diop, Aboubacar; Diop, Tidiane; Diop, Cheikh Abdou Khadre; Tumanov, Nikolay; Ennio, Zangrando; Sidibé, Mamadou; IUCrData 6 (2021) x210989–; doi:10.1107/S2414314621009895

data_1564791
_publ_section_title
;
 (3<i>E</i>)-4-[(Naphthalen-1-yl)amino]pent-3-en-2-one hemihydrate
;
_journal_coeditor_code           XU4045
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x210989
_journal_paper_doi               10.1107/S2414314621009895
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'C15 H15 N O, 0.5H2 O'
_chemical_formula_moiety         'C15 H15 N O, 0.5(H2 O)'
_chemical_formula_sum            'C15 H16 N O1.5'
_chemical_formula_weight         234.29
_chemical_name_systematic
;
(3<i>E</i>)-4-[(Naphthalen-1-yl)amino]pent-3-en-2-one hemihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.347(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.1405(8)
_cell_length_b                   8.3052(4)
_cell_length_c                   18.5156(8)
_cell_measurement_reflns_used    2470
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.5320
_cell_measurement_theta_min      2.9350
_cell_volume                     2574.8(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.3712
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur, Ruby, Gemini Ultra
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6527
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.252
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.880
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.271
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.6014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                2045
_reflns_number_total             2637
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu4045sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C15 H16 N1 O1.5'
_cod_database_code               1564791
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              14756
_shelx_res_checksum              71134
_cod_database_fobs_code 1564791