#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003640.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003640
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year        1995
_journal_page_first    	1310
_journal_page_last    	1314
_publ_section_title
;
Keto and Enol Tautomers of 4-Benzoyl-3-methyl-1-phenyl-5(2H)-pyrazolone
;
_chemical_formula_sum    	'C17 H14 N2 O2'
_chemical_formula_weight    	278.31
_cell_length_a    	11.440(4)
_cell_length_b    	9.110(7)
_cell_length_c    	13.510(9)
_cell_angle_alpha    	90
_cell_angle_beta    	90.8(3)
_cell_angle_gamma    	90
_cell_volume    	1407(1)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.313
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'Mo K\a'
_diffrn_radiation_wavelength    	0.7107
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10
_cell_measurement_theta_max    	20
_exptl_absorpt_coefficient_mu    	0.088
_cell_measurement_temperature    	293
_exptl_crystal_description    	Prismatic
_exptl_crystal_size_max    	0.50
_exptl_crystal_size_mid    	0.10
_exptl_crystal_size_min    	0.05
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	Colorless
_chemical_compound_source    	?
_diffrn_measurement_device    	'Rigaku RAXIS IIc image plate system'
_diffrn_measurement_method    	?
_exptl_absorpt_correction_type    	none
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	2192
_reflns_number_total    	2192
_reflns_number_observed    	1784
_reflns_observed_criterion    	'I>3\s(I)'
_diffrn_reflns_av_R_equivalents    	?
_diffrn_reflns_theta_max    	26.25
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	12
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	11
_diffrn_reflns_limit_l_min    	-16
_diffrn_reflns_limit_l_max    	16
_diffrn_standards_number    	?
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	?
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.063
_refine_ls_wR_factor_obs    	0.077
_refine_ls_goodness_of_fit_obs    	2.19
_refine_ls_number_reflns    	1784
_refine_ls_number_parameters    	191
_refine_ls_hydrogen_treatment    	noref
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F~o~)]'
_refine_ls_shift/esd_max    	0.00
_refine_diff_density_max    	0.24
_refine_diff_density_min    	-0.19
_refine_ls_extinction_method    	'secondary'
_refine_ls_extinction_coef    	3.93852E-06
_atom_type_scat_source    	'IntTabIV'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    O(1) .3480(1) .1695(2) .6953(1) 4.89(5)
    O(2) .4333(1) .3549(2) .8726(1) 5.53(5)
    N(1) .1555(2) .2411(2) .6744(1) 4.14(5)
    N(2) .0797(2) .3329(2) .7238(2) 4.47(5)
    C(3) .1280(2) .3719(3) .8103(2) 4.32(6)
    C(4) .2410(2) .3178(3) .8159(2) 4.11(6)
    C(5) .2610(2) .2363(3) .7268(2) 4.07(6)
    C(6) .0606(2) .4689(3) .8764(2) 5.90(8)
    C(7) .3304(2) .3376(3) .8942(2) 4.23(6)
    C(1") .2952(2) .3308(3) .9998(2) 4.16(6)
    C(2") .3648(2) .4016(3) 1.0718(2) 4.64(6)
    C(3") .3366(2) .3967(3) 1.1700(2) 5.24(7)
    C(4") .2409(3) .3146(3) 1.2001(2) 5.68(8)
    C(5") .1735(3) .2401(3) 1.1306(2) 5.62(8)
    C(6") .1994(2) .2506(3) 1.0308(2) 4.87(7)
    C(1') .1314(2) .1974(3) .5755(2) 4.47(6)
    C(2') .1864(3) .0739(4) .5382(2) 6.01(8)
    C(3') .1596(3) .0289(5) .4428(2) 7.4(1)
    C(4') .0827(3) .1055(5) .3841(2) 7.16(10)
    C(5') .0292(3) .2270(5) .4216(2) 7.16(10)
    C(6') .0529(2) .2747(4) .5172(2) 5.99(8)
    H(2N) -.0018 .3232 .7129 3.8000
    H(6) .0344 .4041 .9352 5.0000
    H(6') .0017 .5093 .8410 5.0000
    H(6") .1054 .5220 .9192 5.0000
    H(2") .4306 .4640 1.0463 3.8000
    H(3") .3913 .4561 1.2235 4.7000
    H(4") .2217 .3002 1.2740 5.0000
    H(5") .1087 .1751 1.1555 4.8000
    H(6)" .1467 .1973 .9770 4.1000
    H(2') .2468 .0193 .5852 5.2000
    H(5') -.0291 .2902 .3835 6.6000
    H(6)' .0168 .3637 .5433 6.5000
    H(4') .0652 .0654 .3091 6.5000
    H(3') .2071 -.0631 .4174 5.2000