(<i>E</i>)-3-[4-(Dimethylamino)phenyl]-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one 0.7-hydrate
Loh, Wan-Sin; Fun, Hoong-Kun; Sarveswari, S.; Vijayakumar, V.; Prasath, R.; Acta Crystallographica Section E 67 (2011) o1521–o1522; doi:10.1107/S1600536811019088

data_2230466
_publ_section_title
;
 (<i>E</i>)-3-[4-(Dimethylamino)phenyl]-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one
 0.7-hydrate
;
_journal_coeditor_code           RZ2594
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1521
_journal_page_last               o1522
_journal_paper_doi               10.1107/S1600536811019088
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H24 N2 O, 0.7H2 O'
_chemical_formula_moiety         'C27 H24 N2 O, 0.7(H2 O)'
_chemical_formula_sum            'C27 H25.4 N2 O1.7'
_chemical_formula_weight         405.09
_chemical_name_systematic
;
(<i>E</i>)-3-[4-(Dimethylamino)phenyl]-1-(2-methyl-4-phenylquinolin-
3-yl)prop-2-en-1-one 0.7-hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.4090(10)
_cell_angle_beta                 87.7580(10)
_cell_angle_gamma                80.3080(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2653(2)
_cell_length_b                   10.6076(2)
_cell_length_c                   12.2347(2)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      34.06
_cell_measurement_theta_min      2.23
_cell_volume                     1085.70(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28425
_diffrn_reflns_theta_full        34.13
_diffrn_reflns_theta_max         34.13
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9830
_exptl_absorpt_correction_T_min  0.9642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         8843
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+0.2116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                6883
_reflns_number_total             8843
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2594.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C27 H25.40 N2 O1.70'
_cod_database_code               2230466
_cod_database_fobs_code          2230466