Functionalized derivatives of 1,4-dimethylnaphthalene as precursors for biomedical applications: synthesis, structures, spectroscopy and photochemical activation in the presence of dioxygen.
Posavec, Damir; Zabel, Manfred; Bogner, Udo; Bernhardt, Günther; Knör, Günther; Organic & biomolecular chemistry 10 (2012) 7062–7069; doi:10.1039/c2ob26236c

data_7152601
_publ_section_title
;
 Functionalized derivatives of 1,4-dimethylnaphthalene as precursors for
 biomedical applications: synthesis, structures, spectroscopy and
 photochemical activation in the presence of dioxygen.
;
_journal_issue                   35
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7062
_journal_page_last               7069
_journal_paper_doi               10.1039/c2ob26236c
_journal_volume                  10
_journal_year                    2012
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C28 H30 O'
_chemical_formula_sum            'C28 H30 O'
_chemical_formula_weight         382.52
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6851(3)
_cell_length_b                   16.8705(5)
_cell_length_c                   16.3611(5)
_cell_measurement_reflns_used    3799
_cell_measurement_temperature    123
_cell_measurement_theta_max      64.9278
_cell_measurement_theta_min      3.7519
_cell_volume                     2121.24(12)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
1 omega -13.00 76.60 1.4000 3.0000
omega____ theta____ kappa____ phi______ frames
- 8.2112 38.0000 150.0000 64

2 omega -23.00 37.20 1.4000 3.0000
omega____ theta____ kappa____ phi______ frames
- 8.2112 -77.0000 120.0000 43

3 omega -129.00 -101.00 1.4000 80.0000
omega____ theta____ kappa____ phi______ frames
- -88.8475 -114.0000 25.0000 20

4 omega -116.00 -60.00 1.4000 80.0000
omega____ theta____ kappa____ phi______ frames
- -88.8475 125.0000 -180.0000 40

5 omega -64.00 -17.80 1.4000 80.0000
omega____ theta____ kappa____ phi______ frames
- -88.8475 45.0000 30.0000 33

6 omega -141.00 -89.20 1.4000 80.0000
omega____ theta____ kappa____ phi______ frames
- -88.8475 167.0000 -9.0000 37

7 omega 17.00 73.00 1.4000 80.0000
omega____ theta____ kappa____ phi______ frames
- 90.0975 -45.0000 150.0000 40

8 omega 23.00 76.20 1.4000 80.0000
omega____ theta____ kappa____ phi______ frames
- 90.0975 -45.0000 90.0000 38

9 omega 18.00 54.40 1.4000 80.0000
omega____ theta____ kappa____ phi______ frames
- 90.0975 -45.0000 -150.0000 26

10 omega 36.00 114.40 1.4000 80.0000
omega____ theta____ kappa____ phi______ frames
- 90.0975 -167.0000 9.0000 56

;
_diffrn_measurement_device_type
'Goniometer Xcalibur, detector: Ruby (Gemini ultra Mo)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6017
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        65.05
_diffrn_reflns_theta_max         65.05
_diffrn_reflns_theta_min         5.24
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent, colourless'
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0753P)^2^+0.6737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                1511
_reflns_number_total             1772
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2ob26236c.txt
_cod_data_source_block           i146
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7152601