Crystal structure of 3-((2,2-dimethylchroman-6-yl)carbonylamino)-7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl toluene-4-sulfonate, C29H27NO8S
Gaelle Le Bras; Alain Bekaert; Bernard Viossat; Jean-François Peyrat; Mouad Alami; Jean Daniel Brion; Pascale Lemoine; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 16–; doi:

data_8102194
_publ_section_title
;
 Crystal structure of
 3-((2,2-dimethylchroman-6-yl)carbonylamino)-7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl
 toluene-4-sulfonate, C29H27NO8S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              16
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C29 H27 N O8 S'
_chemical_formula_sum            'C29 H27 N O8 S'
_chemical_formula_weight         549.58
_chemical_name_systematic
;
3-[(2,2-dimethylchroman-6-yl)carbonylamino]-7-hydroxy-8-methyl-2-oxo-2H-
chromen-4-yle toluene-4-sulfonate
;
_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'
_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                 111.51(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.751(1)
_cell_length_b                   12.825(1)
_cell_length_c                   17.800(1)
_cell_measurement_reflns_used    4472
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.1
_cell_measurement_theta_min      3.2
_cell_volume                     2708.1(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996) [9]'
_computing_publication_material  'WinGX (Farrugia, 1999) [10]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) [8]'
_computing_structure_solution    'SIR92 (Altomare et al., 1994) [7]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       phi/omega
_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  0.0887
_diffrn_reflns_av_sigmaI/netI    0.1072
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26838
_diffrn_reflns_theta_full        32.54
_diffrn_reflns_theta_max         32.54
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         9005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0570
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1765
_reflns_number_gt                4468
_reflns_number_total             9005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2120.cff
_cod_data_source_block           ab102
_cod_original_cell_volume        2708.1(3)
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102194