Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-1-[(4,7-dimethylquinolin-2-yl)methylidene]semicarbazide dihydrate
Aydemir, Ercan; Kansiz, Sevgi; Dege, Necmi; Genc, Hasan; Gaidai, Snizhana V.; Acta Crystallographica Section E 74 (2018) 1674–1677; doi:10.1107/S2056989018014925

data_2242701
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>E</i>)-1-[(4,7-dimethylquinolin-2-yl)methylidene]semicarbazide
 dihydrate
;
_journal_coeditor_code           XU5942
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1674
_journal_page_last               1677
_journal_paper_doi               10.1107/S2056989018014925
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C13 H14 N4 O, 2H2 O'
_chemical_formula_moiety         'C13 H14 N4 O, 2(H2 O)'
_chemical_formula_sum            'C13 H18 N4 O3'
_chemical_formula_weight         278.31
_chemical_name_systematic
;
(<i>E</i>)-1-[(4,7-Dimethylquinolin-2-yl)methylidene]semicarbazide dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 94.201(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4731(7)
_cell_length_b                   7.4612(5)
_cell_length_c                   18.4906(14)
_cell_measurement_reflns_used    7023
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      1.95
_cell_volume                     1441.01(18)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2017 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9088
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.169
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_correction_T_min  0.9530
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0475P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                1564
_reflns_number_total             2981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5942sup1.cif
_cod_data_source_block           I
_cod_database_code               2242701
_cod_database_fobs_code          2242701
_shelx_hkl_checksum              52377
_shelx_res_checksum              43827