An Intercalating Isoxazole
Mosher, M. D.; Natale, N. R.; Vij, A.; Acta Crystallographica Section C 52 (1996) 2513–2515; doi:10.1107/S0108270196005082

data_2005464
_publ_section_title
;
 An Intercalating Isoxazole
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2513
_journal_page_last               2515
_journal_paper_doi               10.1107/S0108270196005082
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C21 H17 N O3'
_chemical_formula_weight         331.36
_chemical_name_systematic
'Ethyl 3-(9-anthryl)-5-methyl-4-isoxazolecarboxylate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.9500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.27430(10)
_cell_length_b                   9.6211(2)
_cell_length_c                   17.3827(4)
_cell_measurement_reflns_used    '140 reflections from 60 frames'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      2.22
_cell_volume                     1711.87(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995) '
_computing_data_reduction        'SAINT (Siemens, 1995) '
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1993b)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993a)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens CCD'
_diffrn_measurement_method       '\w (Campana, Shepard & Litchman, 1980)'
_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  0.038
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6529
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  'At beginning and end of data collection'
_diffrn_standards_number         '50 Frames'
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type
;\y scans refinement: raw data from reflection frames was used as the
\y-data file
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    none
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.12
_refine_ls_extinction_coef       0.0174(16)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993a)'
_refine_ls_goodness_of_fit_all   1.20
_refine_ls_goodness_of_fit_obs   1.222
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         2454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_restrained_S_obs      1.222
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.6031P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.111
_refine_ls_wR_factor_obs         0.1094
_reflns_number_observed          2314
_reflns_number_total             2454
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1222.cif
_cod_data_source_block           anthisox
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.6031P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.6031P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005464