(2<i>E</i>,3<i>E</i>)-Ethyl 2-[(naphthalen-8-ylamino)methylene]-3-(naphthalen-1-ylimino)butanoate
Benboudiaf, Ali; Beghidja, Adel; Beghidja, Chahrazed; Ouahab, Lahcène; Bouaoud, Salah Eddine; Acta Crystallographica Section E 62 (2006) o5838–o5839; doi:10.1107/S1600536806049749

data_2211369
_publ_section_title
;
 (2<i>E</i>,3<i>E</i>)-Ethyl
 2-[(naphthalen-8-ylamino)methylene]-3-(naphthalen-1-ylimino)butanoate
;
_journal_coeditor_code           DN2093
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5838
_journal_page_last               o5839
_journal_paper_doi               10.1107/S1600536806049749
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C27 H24 N2 O2'
_chemical_formula_moiety         'C27 H24 N2 O2'
_chemical_formula_structural     'C27 H24 N2 O2'
_chemical_formula_sum            'C27 H24 N2 O2'
_chemical_formula_weight         408.48
_chemical_name_systematic
;
(2E,3E)-Ethyl
2-[(naphthalen-8-ylamino)methylene]-3-(naphthalen-1-ylimino)butanoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 95.309(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9502(5)
_cell_length_b                   16.2139(7)
_cell_length_c                   19.2198(7)
_cell_measurement_reflns_used    4953
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2156.6(2)
_computing_cell_refinement       'DENZO (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8395
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+0.2247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1745
_reflns_number_gt                2750
_reflns_number_total             4889
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2093.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211369
_cod_database_fobs_code          2211369