Crystal structure of 1,1′-[imidazolidine-1,3-diylbis(methylene)]bis(naphthalen-2-ol)
Rivera, Augusto; Rojas, Jicli José; Ríos-Motta, Jaime; Bolte, Michael; Acta Crystallographica Section E Crystallographic Communications 71 (2015) 258–; doi:10.1107/S2056989015002078

data_2019853
_publ_section_title
;
 Crystal structure of
 1,1&#x2032;-[imidazolidine-1,3-diylbis(methylene)]bis(naphthalen-2-ol)
;
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              258
_journal_paper_doi               10.1107/S2056989015002078
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C25 H24 N2 O2'
_chemical_formula_moiety         'C25 H24 N2 O2'
_chemical_formula_sum            'C25 H24 N2 O2'
_chemical_formula_weight         384.46
_chemical_name_common
;
1,1'-[Imidazolidine-1,3-diylbis(methylene)]bis(naphthalen-2-ol)
;
_chemical_name_systematic
;
1-({3-[(2-Hydroxynaphthalen-1-yl)methyl]imidazolidin-1-yl}methyl)naphthalen-2-ol
;
_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-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 95.650(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.883(5)
_cell_length_b                   8.3956(9)
_cell_length_c                   6.5830(8)
_cell_measurement_reflns_used    8026
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      2.4
_cell_volume                     1918.6(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8297
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.978
_diffrn_reflns_theta_min         2.496
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
X-Area (Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0850P)^2^+0.4089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                1451
_reflns_number_total             1852
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5441sup1.cif
_cod_data_source_block           I
_cod_database_code               2019853
_cod_database_fobs_code          2019853
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              95921
_shelx_res_checksum              1586
_shelxl_version_number           2014/6