4-[(1,3-Dioxoisochroman-4-ylidene)hydroxymethyl]benzonitrile
Kakou-Yao, Rita; Djande, Abdoulaye; Kabore, Leopold; Saba, Adama; Aycard, Jean Pierre; Acta Crystallographica Section E 63 (2007) o4275–o4275; doi:10.1107/S1600536807045357

data_2215891
_publ_section_title
;
 4-[(1,3-Dioxoisochroman-4-ylidene)hydroxymethyl]benzonitrile
;
_journal_coeditor_code           DN3062
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4275
_journal_page_last               o4275
_journal_paper_doi               10.1107/S1600536807045357
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H9 N1 O4'
_chemical_formula_moiety         'C17 H9 N1 O4'
_chemical_formula_sum            'C17 H9 N O4'
_chemical_formula_weight         291.26
_chemical_name_systematic
;
4-[(1,3-Dioxoisochroman-4-ylidene)hydroxymethyl]benzonitrile
;
_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
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 97.2450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9944(3)
_cell_length_b                   9.3091(3)
_cell_length_c                   14.3752(5)
_cell_measurement_reflns_used    21043
_cell_measurement_temperature    294
_cell_measurement_theta_max      30.158
_cell_measurement_theta_min      2.054
_cell_volume                     1326.77(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4113
_diffrn_reflns_theta_full        29.253
_diffrn_reflns_theta_max         30.158
_diffrn_reflns_theta_min         2.054
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       cubic
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9095
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000405
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Chebychev polynomial [Watkin, D. (1994). Acta Cryst. A50,
 411--437. Prince, E. (1982). Mathematical
 Techniques in Crystallography and Materials
Science Springer-Verlag, New York.]
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 333. 498. 301. 108.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         4.7335
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                2342
_reflns_number_total             3886
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dn3062.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        'C17 H9 N1 O4'
_cod_database_code               2215891
_cod_database_fobs_code          2215891