Crystal structure of (2<i>E</i>,4<i>E</i>)-5-[bis(2-hydroxyethyl)amino]-1-(4-chlorophenyl)-5-phenylpenta-2,4-dien-1-one
Golovanov, Alexander A.; Vologzhanina, Anna V.; Odin, Ivan S.; Tret'yakova, Tat'yana P.; Naumov, Sergey V.; Acta Crystallographica Section E 71 (2015) o870–o871; doi:10.1107/S2056989015019568

data_2241218
_publ_section_title
;
 Crystal structure of
 (2<i>E</i>,4<i>E</i>)-5-[bis(2-hydroxyethyl)amino]-1-(4-chlorophenyl)-5-phenylpenta-2,4-dien-1-one
;
_journal_coeditor_code           XU5877
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o870
_journal_page_last               o871
_journal_paper_doi               10.1107/S2056989015019568
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C21 H22 Cl N O3'
_chemical_formula_moiety         'C21 H22 Cl N O3'
_chemical_formula_sum            'C21 H22 Cl N O3'
_chemical_formula_weight         371.85
_chemical_melting_point          370
_chemical_name_systematic
(2<i>E</i>,4<i>E</i>)-5-[Bis(2-hydroxyethyl)amino]-1-(4-chlorophenyl)-5-phenylpenta-2,4-dien-1-one
_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
_cell_angle_alpha                110.9800(10)
_cell_angle_beta                 99.401(2)
_cell_angle_gamma                93.3380(10)
_cell_formula_units_Z            2
_cell_length_a                   6.62580(10)
_cell_length_b                   11.0019(2)
_cell_length_c                   13.8592(3)
_cell_measurement_reflns_used    2512
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      67.51
_cell_measurement_theta_min      3.48
_cell_volume                     923.14(3)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8297
_diffrn_reflns_theta_full        64.94
_diffrn_reflns_theta_max         64.94
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    1.999
_exptl_absorpt_correction_T_max  0.8895
_exptl_absorpt_correction_T_min  0.7149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.1300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                2686
_reflns_number_total             3028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5877sup1.cif
_cod_data_source_block           I
_cod_database_code               2241218
_cod_database_fobs_code          2241218