1-[<i>N</i>-(<i>p</i>-Hydroxyphenyl)aminomethylidene]naphthalen-2(1<i>H</i>)-one propan-1-ol hemisolvate
Odabas̨oǧlu, Mustafa; Albayrak, Çiǧdem; Büyükgüngör, Orhan; Acta Crystallographica Section E 60 (2004) o142–o144; doi:10.1107/S1600536803029222

data_2203087
_publ_section_title
;1-[<i>N</i>-(<i>p</i>-Hydroxyphenyl)aminomethylidene]naphthalen-2(1<i>H</i>)-one
 propan-1-ol hemisolvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o142
_journal_page_last               o144
_journal_paper_doi               10.1107/S1600536803029222
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          ' 2C17 H13 N O2, C3 H8 O'
_chemical_formula_moiety         ' 2C17 H13 N O2, C3 H8 O'
_chemical_formula_sum            'C37 H34 N2 O5'
_chemical_formula_weight         586.66
_chemical_name_systematic
;1-[N-(p-Hydroxyphenyl)aminomethylidene]naphthalen-2(1H)-one--propan-1-ol
 (2/1)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.084(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2090(17)
_cell_length_b                   8.9038(6)
_cell_length_c                   19.9334(19)
_cell_measurement_reflns_used    11900
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      4.07
_cell_volume                     3016.0(5)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24465
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0779P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                3578
_reflns_number_total             6928
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6281.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_original_formula_sum        'C37 H34 N2 O5 '
_cod_database_code               2203087
_cod_database_fobs_code          2203087