Structural, spectroscopic and first-principles studies of new aminocoumarin derivatives.
Brahmia, Ameni; Marzouki, Riadh; Rohlicek, Jan; Irfan, Ahmad; Al-Sehemi, Abdullah G; Ben Hassen, Rached; Acta crystallographica. Section C, Structural chemistry 75 (2019) 1617–1627; doi:10.1107/S2053229619012993

data_2312004
_publ_section_title
;
 Structural, spectroscopic and first-principles studies of new
 aminocoumarin derivatives.
;
_journal_coeditor_code           CU3150
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              1617
_journal_page_last               1627
_journal_paper_doi               10.1107/S2053229619012993
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C17 H13 N1 O4, H2 O1'
_chemical_formula_moiety         'C17 H13 N1 O4, H2 O1'
_chemical_formula_sum            'C17 H15 N O5'
_chemical_formula_weight         313.3
_chemical_name_systematic
;
3-[1-(4-Hydroxyanilino)ethylidene]-3<i>H</i>-chromene-2,4-dione
monohydrate
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   4.54932(4)
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_cell_measurement_temperature    293
_cell_measurement_theta_max      39.995
_cell_measurement_theta_min      2.003
_cell_volume                     1469.90(4)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'PANalytical Empyrean detector'
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_diffrn_radiation_type           'Cu K\a'
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_exptl_crystal_description       needle
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_pd_char_colour                  yellow
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_pd_proc_2theta_range_min        4.007
_pd_proc_ls_background_function  '30 Legendre polynoms'
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_pd_proc_ls_prof_wR_factor       0.0363
_refine_diff_density_max         0.10
_refine_diff_density_min         -0.10
_refine_ls_goodness_of_fit_all   3.47
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    73
_refine_ls_number_parameters     106
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.0491
_refine_ls_shift/su_mean         0.0030
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0600
_refine_ls_wR_factor_gt          0.0600
_cod_data_source_file            cu3150sup1.cif
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_cod_original_cell_volume        1469.89(4)
_cod_original_formula_sum        'C17 H15 N1 O5'
_cod_database_code               2312004