Succinimidyl 7-(diethylamino)-2-oxo-2<i>H</i>-chromene-3-carboxylate chloroform solvate
Bardajee, Ghasem Rezanejade; Winnik, Mitchell A.; Lough, Alan J.; Acta Crystallographica Section E 62 (2006) o3079–o3081; doi:10.1107/S160053680602174X

data_2209411
_publ_section_title
;
 Succinimidyl 7-(diethylamino)-2-oxo-2<i>H</i>-chromene-3-carboxylate
 chloroform solvate
;
_journal_coeditor_code           BT2103
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3079
_journal_page_last               o3081
_journal_paper_doi               10.1107/S160053680602174X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H18 N2 O6, C H Cl3'
_chemical_formula_moiety         'C18 H18 N2 O6, C H Cl3'
_chemical_formula_sum            'C19 H19 Cl3 N2 O6'
_chemical_formula_weight         477.71
_chemical_name_systematic
;
Succinimidyl 7-(diethylamino)-2-oxo-2H-chromene-3-carboxylate chloroform
solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.429(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.601(3)
_cell_length_b                   9.3170(14)
_cell_length_c                   22.807(3)
_cell_measurement_reflns_used    3598
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.6
_cell_volume                     4157.6(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.126
_diffrn_reflns_av_sigmaI/netI    0.1006
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            11417
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0699
_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^)+(0.094P)^2^+7.3572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.2085
_reflns_number_gt                2151
_reflns_number_total             3598
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2103.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209411
_cod_database_fobs_code          2209411