Crystal structure and optical spectroscopic analyses of (<i>E</i>)-3-(1<i>H</i>-indol-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one hemihydrate
Zaini, Muhamad Fikri; Razak, Ibrahim Abdul; Khairul, Wan Mohd; Arshad, Suhana; Acta Crystallographica Section E 74 (2018) 1589–1594; doi:10.1107/S2056989018014329

data_2242678
_publ_section_title
;
 Crystal structure and optical spectroscopic analyses of
 (<i>E</i>)-3-(1<i>H</i>-indol-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
 hemihydrate
;
_journal_coeditor_code           LH5883
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1589
_journal_page_last               1594
_journal_paper_doi               10.1107/S2056989018014329
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C17 H12 N2 O3, 0.5H2 O'
_chemical_formula_moiety         'C17 H12 N2 O3, 0.5(H2 O)'
_chemical_formula_sum            'C17 H13 N2 O3.5'
_chemical_formula_weight         301.29
_chemical_name_systematic
;
(<i>E</i>)-3-(1<i>H</i>-indol-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
hemihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.505(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.835(7)
_cell_length_b                   6.453(2)
_cell_length_c                   28.000(11)
_cell_measurement_reflns_used    1566
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.51
_cell_measurement_theta_min      2.92
_cell_volume                     2675.4(18)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2009) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1294
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            36005
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.751
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9548
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.833
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.187
_refine_ls_extinction_coef       0.0010(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0610
_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^)+(0.0548P)^2^+3.4801P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1898
_reflns_number_gt                1263
_reflns_number_total             2369
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5883sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-09-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C34 H26 N4 O7'
_cod_original_formula_weight         602.59
_cod_original_formula_moiety         '2(C17 H12 N2 O3), H2 O'
_cod_original_formula_iupac          '2C17 H12 N2 O3, H2 O'
_cod_original_formula_units_Z            4
_cod_database_code               2242678
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              4757
_shelx_res_checksum              75600
_shelxl_version_number           20.13
_cod_database_fobs_code 2242678