3-Morpholino-8,8-dicyanoheptafulvene
Kubo, Kanji; Matsumoto, Taisuke; Mori, Akira; Takeshita, Hitoshi; Acta Crystallographica Section E 63 (2007) o2694–o2694; doi:10.1107/S1600536807020156

data_2213481
_publ_section_title
;
 3-Morpholino-8,8-dicyanoheptafulvene
;
_journal_coeditor_code           NC2034
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2694
_journal_page_last               o2694
_journal_paper_doi               10.1107/S1600536807020156
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H13 N3 O'
_chemical_formula_moiety         'C14 H13 N3 O'
_chemical_formula_sum            'C14 H13 N3 O'
_chemical_formula_weight         239.28
_chemical_name_systematic
;
3-Morpholino-8,8-dicyanoheptafulvene
;
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.7161(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   17.211(6)
_cell_length_b                   9.616(3)
_cell_length_c                   15.654(6)
_cell_measurement_reflns_used    5427
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2406.9(15)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2006)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and Mercury (Version 1.3; Bruno <i>et
al.</i>,  2002)
;
_computing_publication_material
;
CrystalStructure
;
_computing_structure_refinement  'SHELXL97 (Sheldrick 1997)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2002)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18824
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5323
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0579P)^2^+0.9287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                4062
_reflns_number_total             5323
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2034.cif
_cod_data_source_block           I
_cod_original_cell_volume        2406.8(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213481
_cod_database_fobs_code          2213481