(<i>E</i>)-2-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-ylaminomethylene]-4-[(4-ethylphenyl)diazenyl]-6-methoxycyclohexanone
Şahin, Onur; Albayrak, Çiğdem; Odabaşoğlu, Mustafa; Büyükgüngör, Orhan; Acta Crystallographica Section E 61 (2005) o3508–o3510; doi:10.1107/S1600536805030916

data_2206844
_publ_section_title
(<i>E</i>)-2-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-ylaminomethylene]-4-[(4-ethylphenyl)diazenyl]-6-methoxycyclohexanone
_journal_coeditor_code           AT6032
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3508
_journal_page_last               o3510
_journal_paper_doi               10.1107/S1600536805030916
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C20 H25 N3 O5'
_chemical_formula_moiety         'C20 H25 N3 O5'
_chemical_formula_sum            'C20 H25 N3 O5'
_chemical_formula_weight         387.43
_chemical_melting_point          454.0(10)
_chemical_name_systematic
;
(E)-2-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-ylaminomethylene]-4-[(4-
ethylphenyl)diazenyl]-6-methoxycyclohexanone
;
_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                90.00
_cell_angle_beta                 99.263(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0925(16)
_cell_length_b                   10.6353(6)
_cell_length_c                   10.6634(9)
_cell_measurement_reflns_used    14646
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.79
_cell_measurement_theta_min      1.92
_cell_volume                     1913.2(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16869
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.606
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3769
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0584
_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^)+(0.1061P)^2^+0.2543P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                2603
_reflns_number_total             3769
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at6032.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '453-455' was changed to '454.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '453-455' was changed to '454.0(10)'
- the average value was taken and precision was estimated.

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               2206844
_cod_database_fobs_code          2206844