4-Azidomethyl-7-methyl-2-oxo-2<i>H</i>-chromene-6-sulfonyl azide
Basanagouda, Mahantesha; Nayak, Susanta K.; Guru Row, T. N.; Kulkarni, Manohar V.; Acta Crystallographica Section E 66 (2010) o2780–; doi:10.1107/S1600536810039693

data_2227390
_publ_section_title
;
 4-Azidomethyl-7-methyl-2-oxo-2<i>H</i>-chromene-6-sulfonyl azide
;
_journal_coeditor_code           DN2607
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2780
_journal_paper_doi               10.1107/S1600536810039693
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H8 N6 O4 S'
_chemical_formula_moiety         'C11 H8 N6 O4 S'
_chemical_formula_sum            'C11 H8 N6 O4 S'
_chemical_formula_weight         320.29
_chemical_melting_point          406
_chemical_name_systematic
;
4-Azidomethyl-7-methyl-2-oxo-2<i>H</i>-chromene-6-sulfonyl azide
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   13.5452(12)
_cell_length_b                   27.952(3)
_cell_length_c                   14.1107(13)
_cell_measurement_reflns_used    400
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      0.98
_cell_volume                     5342.5(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 1997) and <i>Mercury</i>
(Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11344
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.9732
_exptl_absorpt_correction_T_min  0.8905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            ' pale yellow'
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.207
_refine_ls_abs_structure_details 'Flack (1983), 1438 Friedel pairs'
_refine_ls_abs_structure_Flack   0.09(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3124
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+3.5426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                2677
_reflns_number_total             3124
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2607.cif
_cod_data_source_block           I
_cod_database_code               2227390
_cod_database_fobs_code          2227390